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

C14H10ClF4NO — CID 63422535

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESFc1cc(CNc2ccc(OC(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C14H10ClF4NO/c15-12-6-1-9(7-13(12)16)8-20-10-2-4-11(5-3-10)21-14(17,18)19/h1-7,20H,8H2
InChIKeyRDKCUNFATXCHRH-UHFFFAOYSA-N
MW319.69 g/mol
LogP4.99
Rot. Bonds4

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

N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 63422535) has the molecular formula C14H10ClF4NO and a molecular weight of 319.69 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID63422535
Molecular FormulaC14H10ClF4NO
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESFc1cc(CNc2ccc(OC(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C14H10ClF4NO/c15-12-6-1-9(7-13(12)16)8-20-10-2-4-11(5-3-10)21-14(17,18)19/h1-7,20H,8H2
InChIKeyRDKCUNFATXCHRH-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
CID 107887420
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 30055205
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 59820837
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
N-[(3-bromo-4-fluorophenyl)methyl]-4-[chloro(difluoro)methoxy]aniline
CID 123506434
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline
CID 4663581
2-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-4-amine
CID 80523929

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline (CID 63422535) is N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline is Fc1cc(CNc2ccc(OC(F)(F)F)cc2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is RDKCUNFATXCHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4NO/c15-12-6-1-9(7-13(12)16)8-20-10-2-4-11(5-3-10)21-14(17,18)19/h1-7,20H,8H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline?
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 319.69 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 63422535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).