4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate

C29H22Cl3F6NO4 — CID 161164917

IUPAC4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate
SMILESNc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1.O=C(Cl)Oc1ccccc1.[H][2H]
InChIInChI=1S/C15H10ClF3O2.C7H5ClF3N.C7H5ClO2.H2/c16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;8-6-2-1-4(12)3-5(6)7(9,10)11;8-7(9)10-6-4-2-1-3-5-6;/h1-8H,9H2;1-3H,12H2;1-5H;1H/i;;;1+1
InChIKeyUQKAUBMJKKXTTC-SGNQUONSSA-N
MW669.85 g/mol
LogP10.12
Rot. Bonds4

About 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate

4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate (PubChem CID 161164917) has the molecular formula C29H22Cl3F6NO4 and a molecular weight of 669.85 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate
PubChem CID161164917
Molecular FormulaC29H22Cl3F6NO4
Molecular Weight669.85 g/mol
Exact Mass668.06
IUPAC Name4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate
SMILESNc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1.O=C(Cl)Oc1ccccc1.[H][2H]
InChIInChI=1S/C15H10ClF3O2.C7H5ClF3N.C7H5ClO2.H2/c16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;8-6-2-1-4(12)3-5(6)7(9,10)11;8-7(9)10-6-4-2-1-3-5-6;/h1-8H,9H2;1-3H,12H2;1-5H;1H/i;;;1+1
InChIKeyUQKAUBMJKKXTTC-SGNQUONSSA-N
XLogP10.12
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
CID 157319709
phenyl 2-(3-fluorophenyl)acetate
CID 121272908
phenyl 2-phenylacetate;zinc
CID 70522084
methanamine;phenyl carbonochloridate
CID 91260916
iron;phenyl carbonochloridate
CID 159914445
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate
CID 154815329
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane
CID 158022297
phenyl 2-[3-cyclobutyloxy-5-(trifluoromethyl)phenyl]acetate
CID 162181863

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate (CID 161164917) is 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate is Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1.O=C(Cl)Oc1ccccc1.[H][2H].
What is the InChIKey of 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is UQKAUBMJKKXTTC-SGNQUONSSA-N. The full InChI is InChI=1S/C15H10ClF3O2.C7H5ClF3N.C7H5ClO2.H2/c16-13-7-6-10(8-12(13)15(17,18)19)9-14(20)21-11-4-2-1-3-5-11;8-6-2-1-4(12)3-5(6)7(9,10)11;8-7(9)10-6-4-2-1-3-5-6;/h1-8H,9H2;1-3H,12H2;1-5H;1H/i;;;1+1.
What are the key properties of 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate?
4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 669.85 g/mol, XLogP of 10.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)aniline;deuterium monohydride;phenyl carbonochloridate;phenyl 2-[4-chloro-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 161164917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).