4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine

C16H17ClFN — CID 103042297

IUPAC4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine
SMILESNCC(CCc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H17ClFN/c17-15-10-12(7-9-16(15)18)6-8-14(11-19)13-4-2-1-3-5-13/h1-5,7,9-10,14H,6,8,11,19H2
InChIKeyIXUPPOUCSOISNC-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.15
Rot. Bonds5

About 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine

4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine (PubChem CID 103042297) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine
PubChem CID103042297
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine
SMILESNCC(CCc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H17ClFN/c17-15-10-12(7-9-16(15)18)6-8-14(11-19)13-4-2-1-3-5-13/h1-5,7,9-10,14H,6,8,11,19H2
InChIKeyIXUPPOUCSOISNC-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(5-chloro-2-fluorophenyl)-2-phenylbutan-1-amine
CID 103051753
(2R)-2,4-diphenylbutan-1-amine
CID 10998696
3-(4-chloro-3-fluorophenyl)-2-phenylpropan-1-amine
CID 114013903
2-(3-chloro-4-fluorophenyl)-1-phenylethanamine
CID 81144923
3-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)propan-1-amine
CID 103041153
4-(2,6-difluorophenyl)-2-phenylbutan-1-amine
CID 114935148
2-phenylbutane-1,4-diamine
CID 16770348
4-(3-chloro-4-fluorophenyl)-N-ethyl-1-phenylbutan-1-amine
CID 103041652
2-chloro-4-(3-chloropentyl)-1-fluorobenzene
CID 103040835
3-(3-chloro-4-fluorophenyl)-2-methyl-1-phenylpropan-1-amine
CID 103038667
N-(3-chloro-4-fluorophenyl)-1-phenylethane-1,2-diamine
CID 82133663
2-phenylpentane-1,5-diamine
CID 22770284

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine (CID 103042297) is 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine is NCC(CCc1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine?
The InChIKey is IXUPPOUCSOISNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c17-15-10-12(7-9-16(15)18)6-8-14(11-19)13-4-2-1-3-5-13/h1-5,7,9-10,14H,6,8,11,19H2.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine?
4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine has a molecular weight of 277.77 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-phenylbutan-1-amine is sourced from PubChem (CID 103042297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).