1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine

C15H21ClFNO — CID 103042958

IUPAC1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine
SMILESNC(CCC1CCCCO1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H21ClFNO/c16-14-10-11(4-7-15(14)17)9-12(18)5-6-13-3-1-2-8-19-13/h4,7,10,12-13H,1-3,5-6,8-9,18H2
InChIKeyUHRVLGKDNZSDMS-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.70
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine

1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine (PubChem CID 103042958) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine
PubChem CID103042958
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine
SMILESNC(CCC1CCCCO1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H21ClFNO/c16-14-10-11(4-7-15(14)17)9-12(18)5-6-13-3-1-2-8-19-13/h4,7,10,12-13H,1-3,5-6,8-9,18H2
InChIKeyUHRVLGKDNZSDMS-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-Chlorophenyl)oxan-4-yl]methanamine
CID 24273961
4-[(2-Chloro-4-fluorophenyl)methyl]oxan-4-amine hydrochloride
CID 119056914
1-(2-Chloro-6-fluorophenyl)-4-methoxy-4-methylpentan-2-amine
CID 103024949
1-(4-Chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-amine
CID 103028732
1-(2-Chloro-3-fluorophenyl)-4-methoxy-4-methylpentan-2-amine
CID 103029297
1-(4-Chloro-2-fluorophenyl)-4-methoxy-4-methylpentan-2-amine
CID 103029511
1-(2-Chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine
CID 103029521
1-(3-chloro-2-fluorophenyl)-4-methoxy-N,4-dimethylpentan-2-amine
CID 103029547
1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029548
1-(3-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029549
1-(2-chloro-6-fluorophenyl)-5-methoxy-N,5-dimethylhexan-2-amine
CID 103031231
1-(5-chloro-2-fluorophenyl)-4-methoxy-N,4-dimethylpentan-1-amine
CID 103031496

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine (CID 103042958) is 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine is NC(CCC1CCCCO1)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine?
The InChIKey is UHRVLGKDNZSDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c16-14-10-11(4-7-15(14)17)9-12(18)5-6-13-3-1-2-8-19-13/h4,7,10,12-13H,1-3,5-6,8-9,18H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine?
1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine has a molecular weight of 285.79 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine is sourced from PubChem (CID 103042958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).