4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline

C14H10Cl2F3NO — CID 81117044

IUPAC4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(COc2cc(Cl)ccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10Cl2F3NO/c15-9-2-4-12(16)13(5-9)21-7-8-1-3-10(20)6-11(8)14(17,18)19/h1-6H,7,20H2
InChIKeyCTBBVQHJSYLVPN-UHFFFAOYSA-N
MW336.14 g/mol
LogP5.17
Rot. Bonds3

About 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline

4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117044) has the molecular formula C14H10Cl2F3NO and a molecular weight of 336.14 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
PubChem CID81117044
Molecular FormulaC14H10Cl2F3NO
Molecular Weight336.14 g/mol
Exact Mass335.01
IUPAC Name4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(COc2cc(Cl)ccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10Cl2F3NO/c15-9-2-4-12(16)13(5-9)21-7-8-1-3-10(20)6-11(8)14(17,18)19/h1-6H,7,20H2
InChIKeyCTBBVQHJSYLVPN-UHFFFAOYSA-N
XLogP5.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.14
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117337
4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117259
4-[(2,6-difluorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81264640
4-chloro-3-[(3-chloro-4-fluorophenyl)methoxy]aniline
CID 103037684
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-fluoro-2-(trifluoromethyl)benzene
CID 89437014
1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene
CID 89437755
1,4-dichloro-2-[(2,3-difluorophenyl)methoxy]benzene
CID 78915283
3-[(4-chloro-2-fluorophenyl)methoxy]-4-methylaniline
CID 114847555
3-[(2,4-dichlorophenoxy)methyl]-4-ethylaniline
CID 12526908
1,4-dichloro-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102879421
4-chloro-3-[[2-(trifluoromethyl)phenyl]methoxy]benzoyl chloride
CID 139892237

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline (CID 81117044) is 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline is Nc1ccc(COc2cc(Cl)ccc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is CTBBVQHJSYLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO/c15-9-2-4-12(16)13(5-9)21-7-8-1-3-10(20)6-11(8)14(17,18)19/h1-6H,7,20H2.
What are the key properties of 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline?
4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 336.14 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).