2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline

C14H9Cl2F4N — CID 115982770

IUPAC2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
SMILESFc1cccc(CNc2cc(C(F)(F)F)ccc2Cl)c1Cl
InChIInChI=1S/C14H9Cl2F4N/c15-10-5-4-9(14(18,19)20)6-12(10)21-7-8-2-1-3-11(17)13(8)16/h1-6,21H,7H2
InChIKeyZDPRBEFUZYSOED-UHFFFAOYSA-N
MW338.13 g/mol
LogP5.76
Rot. Bonds3

About 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline

2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 115982770) has the molecular formula C14H9Cl2F4N and a molecular weight of 338.13 g/mol. Its IUPAC name is 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
PubChem CID115982770
Molecular FormulaC14H9Cl2F4N
Molecular Weight338.13 g/mol
Exact Mass337.00
IUPAC Name2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
SMILESFc1cccc(CNc2cc(C(F)(F)F)ccc2Cl)c1Cl
InChIInChI=1S/C14H9Cl2F4N/c15-10-5-4-9(14(18,19)20)6-12(10)21-7-8-2-1-3-11(17)13(8)16/h1-6,21H,7H2
InChIKeyZDPRBEFUZYSOED-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.13
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-methylaniline
CID 107634827
2-chloro-N-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 43312527
2-chloro-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)aniline
CID 29285978
2-fluoro-N-[(2-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 63036121
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-(trifluoromethyl)aniline
CID 28545060
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855
N-[(2-chloro-3-fluorophenyl)methyl]-2,5-difluoroaniline
CID 112651771
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 63417776
2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline
CID 112651817
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-fluorophenyl)methyl]oxamide
CID 108984915
3-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 114318204
4-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 63463410

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline (CID 115982770) is 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline is Fc1cccc(CNc2cc(C(F)(F)F)ccc2Cl)c1Cl.
What is the InChIKey of 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is ZDPRBEFUZYSOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F4N/c15-10-5-4-9(14(18,19)20)6-12(10)21-7-8-2-1-3-11(17)13(8)16/h1-6,21H,7H2.
What are the key properties of 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 338.13 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 115982770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).