N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline

C17H18ClF2N — CID 87694469

IUPACN-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
SMILESCCCCN(Cc1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C17H18ClF2N/c1-2-3-10-21(12-13-4-6-14(18)7-5-13)17-9-8-15(19)11-16(17)20/h4-9,11H,2-3,10,12H2,1H3
InChIKeyOJZTXSBIXXMHPY-UHFFFAOYSA-N
MW309.79 g/mol
LogP5.42
Rot. Bonds6

About N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline

N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline (PubChem CID 87694469) has the molecular formula C17H18ClF2N and a molecular weight of 309.79 g/mol. Its IUPAC name is N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
PubChem CID87694469
Molecular FormulaC17H18ClF2N
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC NameN-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
SMILESCCCCN(Cc1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C17H18ClF2N/c1-2-3-10-21(12-13-4-6-14(18)7-5-13)17-9-8-15(19)11-16(17)20/h4-9,11H,2-3,10,12H2,1H3
InChIKeyOJZTXSBIXXMHPY-UHFFFAOYSA-N
XLogP5.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.79
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline?
The IUPAC name of N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline (CID 87694469) is N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline?
The canonical SMILES for N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline is CCCCN(Cc1ccc(Cl)cc1)c1ccc(F)cc1F.
What is the InChIKey of N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline?
The InChIKey is OJZTXSBIXXMHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N/c1-2-3-10-21(12-13-4-6-14(18)7-5-13)17-9-8-15(19)11-16(17)20/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline?
N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline has a molecular weight of 309.79 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 87694469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).