2-chloro-5-fluoro-N-(4-phenylbutyl)aniline

C16H17ClFN — CID 107528122

IUPAC2-chloro-5-fluoro-N-(4-phenylbutyl)aniline
SMILESFc1ccc(Cl)c(NCCCCc2ccccc2)c1
InChIInChI=1S/C16H17ClFN/c17-15-10-9-14(18)12-16(15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,19H,4-5,8,11H2
InChIKeyZJOWFRYJGIOCQR-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.91
Rot. Bonds6

About 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline

2-chloro-5-fluoro-N-(4-phenylbutyl)aniline (PubChem CID 107528122) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(4-phenylbutyl)aniline
PubChem CID107528122
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name2-chloro-5-fluoro-N-(4-phenylbutyl)aniline
SMILESFc1ccc(Cl)c(NCCCCc2ccccc2)c1
InChIInChI=1S/C16H17ClFN/c17-15-10-9-14(18)12-16(15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,19H,4-5,8,11H2
InChIKeyZJOWFRYJGIOCQR-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(3-phenylpropyl)aniline
CID 29049060
2-chloro-5-fluoro-N-(3-fluoropropyl)aniline
CID 107528126
6-(2-chloro-5-fluoroanilino)hexanoic acid
CID 107528389
2,3-dichloro-N-(4-phenylbutyl)aniline
CID 114333166
2,6-difluoro-N-(4-phenylbutyl)aniline
CID 114333174
2,4,5-trifluoro-N-(3-phenylpropyl)aniline
CID 55118204
2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54944572
3-fluoro-5-methyl-N-(4-phenylbutyl)aniline
CID 114333431
N-but-3-ynyl-2-chloro-5-fluoroaniline
CID 103864067
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
2-chloro-N-[(3,5-difluorophenyl)methyl]-5-fluoroaniline
CID 107526967
2,5-dimethyl-N-(4-phenylbutyl)aniline
CID 114333158

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline?
The IUPAC name of 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline (CID 107528122) is 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline.
What is the SMILES notation for 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline?
The canonical SMILES for 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline is Fc1ccc(Cl)c(NCCCCc2ccccc2)c1.
What is the InChIKey of 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline?
The InChIKey is ZJOWFRYJGIOCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c17-15-10-9-14(18)12-16(15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,19H,4-5,8,11H2.
What are the key properties of 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline?
2-chloro-5-fluoro-N-(4-phenylbutyl)aniline has a molecular weight of 277.77 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(4-phenylbutyl)aniline is sourced from PubChem (CID 107528122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).