4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane

C45H46Cl2F6N4O3 — CID 158022297

IUPAC4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane
SMILESC.C.CCc1cccc(Oc2ccc(N)cc2)c1.CCc1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF3N2O2.C14H15NO.C7H5ClF3N.2CH4/c1-2-14-4-3-5-18(12-14)30-17-9-6-15(7-10-17)27-21(29)28-16-8-11-20(23)19(13-16)22(24,25)26;1-2-11-4-3-5-14(10-11)16-13-8-6-12(15)7-9-13;8-6-2-1-4(12)3-5(6)7(9,10)11;;/h3-13H,2H2,1H3,(H2,27,28,29);3-10H,2,15H2,1H3;1-3H,12H2;2*1H4
InChIKeyFGEVJSFDJQKMCT-UHFFFAOYSA-N
MW875.78 g/mol
LogP15.19
Rot. Bonds8

About 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane

4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane (PubChem CID 158022297) has the molecular formula C45H46Cl2F6N4O3 and a molecular weight of 875.78 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane
PubChem CID158022297
Molecular FormulaC45H46Cl2F6N4O3
Molecular Weight875.78 g/mol
Exact Mass874.29
IUPAC Name4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane
SMILESC.C.CCc1cccc(Oc2ccc(N)cc2)c1.CCc1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF3N2O2.C14H15NO.C7H5ClF3N.2CH4/c1-2-14-4-3-5-18(12-14)30-17-9-6-15(7-10-17)27-21(29)28-16-8-11-20(23)19(13-16)22(24,25)26;1-2-11-4-3-5-14(10-11)16-13-8-6-12(15)7-9-13;8-6-2-1-4(12)3-5(6)7(9,10)11;;/h3-13H,2H2,1H3,(H2,27,28,29);3-10H,2,15H2,1H3;1-3H,12H2;2*1H4
InChIKeyFGEVJSFDJQKMCT-UHFFFAOYSA-N
XLogP15.19
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.78
LogP ≤ 515.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-methoxypyridin-1-ium-2-carboxamide
CID 162550340
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid
CID 56836646
3-[4-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]propanamide
CID 161401110
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3-methylphenoxy)benzamide
CID 16650954
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane?
The IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane (CID 158022297) is 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane is C.C.CCc1cccc(Oc2ccc(N)cc2)c1.CCc1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane?
The InChIKey is FGEVJSFDJQKMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2.C14H15NO.C7H5ClF3N.2CH4/c1-2-14-4-3-5-18(12-14)30-17-9-6-15(7-10-17)27-21(29)28-16-8-11-20(23)19(13-16)22(24,25)26;1-2-11-4-3-5-14(10-11)16-13-8-6-12(15)7-9-13;8-6-2-1-4(12)3-5(6)7(9,10)11;;/h3-13H,2H2,1H3,(H2,27,28,29);3-10H,2,15H2,1H3;1-3H,12H2;2*1H4.
What are the key properties of 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane?
4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane has a molecular weight of 875.78 g/mol, XLogP of 15.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane is sourced from PubChem (CID 158022297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).