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

C14H12Cl2FN — CID 107887420

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
SMILESFc1cc(CNc2ccc(CCl)cc2)ccc1Cl
InChIInChI=1S/C14H12Cl2FN/c15-8-10-1-4-12(5-2-10)18-9-11-3-6-13(16)14(17)7-11/h1-7,18H,8-9H2
InChIKeyFFDOTPMRHNOBDC-UHFFFAOYSA-N
MW284.16 g/mol
LogP4.83
Rot. Bonds4

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

N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline (PubChem CID 107887420) has the molecular formula C14H12Cl2FN and a molecular weight of 284.16 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
PubChem CID107887420
Molecular FormulaC14H12Cl2FN
Molecular Weight284.16 g/mol
Exact Mass283.03
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
SMILESFc1cc(CNc2ccc(CCl)cc2)ccc1Cl
InChIInChI=1S/C14H12Cl2FN/c15-8-10-1-4-12(5-2-10)18-9-11-3-6-13(16)14(17)7-11/h1-7,18H,8-9H2
InChIKeyFFDOTPMRHNOBDC-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline
CID 107887554
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
N-[(4-chloro-3-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818227
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]pyridin-3-amine
CID 59777379

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline (CID 107887420) is N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline is Fc1cc(CNc2ccc(CCl)cc2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline?
The InChIKey is FFDOTPMRHNOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN/c15-8-10-1-4-12(5-2-10)18-9-11-3-6-13(16)14(17)7-11/h1-7,18H,8-9H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline?
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline has a molecular weight of 284.16 g/mol, XLogP of 4.83, 4 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-(chloromethyl)aniline is sourced from PubChem (CID 107887420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).