N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline

C14H9ClF5N — CID 63454905

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
SMILESFc1cc(CNc2ccc(F)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C14H9ClF5N/c15-11-3-1-8(5-13(11)17)7-21-9-2-4-12(16)10(6-9)14(18,19)20/h1-6,21H,7H2
InChIKeyMRCSZPSMFIBAPP-UHFFFAOYSA-N
MW321.68 g/mol
LogP5.25
Rot. Bonds3

About N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline

N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline (PubChem CID 63454905) has the molecular formula C14H9ClF5N and a molecular weight of 321.68 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
PubChem CID63454905
Molecular FormulaC14H9ClF5N
Molecular Weight321.68 g/mol
Exact Mass321.03
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
SMILESFc1cc(CNc2ccc(F)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C14H9ClF5N/c15-11-3-1-8(5-13(11)17)7-21-9-2-4-12(16)10(6-9)14(18,19)20/h1-6,21H,7H2
InChIKeyMRCSZPSMFIBAPP-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63645341
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-fluorophenol
CID 107685350
4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107619278
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
3-chloro-5-fluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107363910
4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965
[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969641
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
CID 107887420
4-bromo-N-[(3,4-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43230401
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline (CID 63454905) is N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline is Fc1cc(CNc2ccc(F)c(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The InChIKey is MRCSZPSMFIBAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF5N/c15-11-3-1-8(5-13(11)17)7-21-9-2-4-12(16)10(6-9)14(18,19)20/h1-6,21H,7H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline has a molecular weight of 321.68 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63454905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).