1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine

C16H15ClFN — CID 18357600

IUPAC1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClFN/c1-2-5-16(19)13-7-4-3-6-12(13)11-8-9-14(17)15(18)10-11/h2-4,6-10,16H,1,5,19H2
InChIKeyCIHQUNOIOYYFKJ-UHFFFAOYSA-N
MW275.75 g/mol
LogP4.72
Rot. Bonds4

About 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine

1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine (PubChem CID 18357600) has the molecular formula C16H15ClFN and a molecular weight of 275.75 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine
PubChem CID18357600
Molecular FormulaC16H15ClFN
Molecular Weight275.75 g/mol
Exact Mass275.09
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClFN/c1-2-5-16(19)13-7-4-3-6-12(13)11-8-9-14(17)15(18)10-11/h2-4,6-10,16H,1,5,19H2
InChIKeyCIHQUNOIOYYFKJ-UHFFFAOYSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(S)-(-)-1-(4-chlorophenyl)ethylamine
CID 1550852
1-(4-Chlorophenyl)ethylamine
CID 97803
(1R)-1-(4-chlorophenyl)ethan-1-amine
CID 1715226
(4-Chlorophenyl)(phenyl)methanamine
CID 409810
1-(4-Chlorophenyl)propan-1-amine
CID 12622928
2'-Chlorobiphenyl-2-methylamine
CID 1393052
2-(4-Chlorophenyl)-1-phenylethan-1-amine--hydrogen chloride (1/1)
CID 3052629
4-Chlorobenzhydrylamine hydrochloride
CID 16219096
trans-2-(4-Chlorophenyl)-2-fluorocyclopropanamine
CID 11241513
cis-2-(4-Chlorophenyl)-2-fluorocyclopropanamine
CID 11390419
[3-Chloranyl-4-(2-fluorophenyl)phenyl]methanamine
CID 108393366
(2R)-2-(4-Chlorophenyl)-2-phenylethanamine
CID 16122635

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine (CID 18357600) is 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine is C=CCC(N)c1ccccc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine?
The InChIKey is CIHQUNOIOYYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN/c1-2-5-16(19)13-7-4-3-6-12(13)11-8-9-14(17)15(18)10-11/h2-4,6-10,16H,1,5,19H2.
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine?
1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine has a molecular weight of 275.75 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 18357600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).