(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride

C12H18Cl2FN — CID 171228917

IUPAC(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cccc(Cl)c1F.Cl
InChIInChI=1S/C12H17ClFN.ClH/c1-8(2)6-7-11(15)9-4-3-5-10(13)12(9)14;/h3-5,8,11H,6-7,15H2,1-2H3;1H/t11-;/m0./s1
InChIKeyAQJPBKLQUBXZBN-MERQFXBCSA-N
MW266.19 g/mol
LogP4.34
Rot. Bonds4

About (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride

(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 171228917) has the molecular formula C12H18Cl2FN and a molecular weight of 266.19 g/mol. Its IUPAC name is (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
PubChem CID171228917
Molecular FormulaC12H18Cl2FN
Molecular Weight266.19 g/mol
Exact Mass265.08
IUPAC Name(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cccc(Cl)c1F.Cl
InChIInChI=1S/C12H17ClFN.ClH/c1-8(2)6-7-11(15)9-4-3-5-10(13)12(9)14;/h3-5,8,11H,6-7,15H2,1-2H3;1H/t11-;/m0./s1
InChIKeyAQJPBKLQUBXZBN-MERQFXBCSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride 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

(1S)-1-(3-chloro-2-fluorophenyl)-3-fluoropropan-1-amine
CID 131258362
1-(3-chloro-2-fluorophenyl)pentan-1-amine
CID 64713451
(1S)-1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 71074536
1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 53395655
(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171228901
(1R)-1-(3-chloro-2-fluorophenyl)butane-1,4-diamine
CID 171209299
(1R)-1-(3-chloro-2-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171209326
(1R)-1-(3-chloro-2-fluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313800
1-(3-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)ethanamine
CID 64713656
1-(2,6-dichlorophenyl)-4-methylpentan-1-amine
CID 112704553
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride (CID 171228917) is (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@H](N)c1cccc(Cl)c1F.Cl.
What is the InChIKey of (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is AQJPBKLQUBXZBN-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17ClFN.ClH/c1-8(2)6-7-11(15)9-4-3-5-10(13)12(9)14;/h3-5,8,11H,6-7,15H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride?
(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 266.19 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171228917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).