(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine

C12H17ClFN — CID 171224175

IUPAC(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine
SMILESCC(C)CC[C@H](N)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-8(2)3-4-12(15)9-5-10(13)7-11(14)6-9/h5-8,12H,3-4,15H2,1-2H3/t12-/m0/s1
InChIKeyUSZOIVGJQPFMFW-LBPRGKRZSA-N
MW229.73 g/mol
LogP3.92
Rot. Bonds4

About (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine

(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine (PubChem CID 171224175) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine
PubChem CID171224175
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine
SMILESCC(C)CC[C@H](N)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-8(2)3-4-12(15)9-5-10(13)7-11(14)6-9/h5-8,12H,3-4,15H2,1-2H3/t12-/m0/s1
InChIKeyUSZOIVGJQPFMFW-LBPRGKRZSA-N
XLogP3.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(3-chloro-5-fluorophenyl)butan-1-amine
CID 131091213
1-(3-chloro-5-fluorophenyl)-2-fluoroethanamine
CID 130061869
(1R)-1-(3-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171204574
(1R)-1-(3-chloro-5-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171224143
(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171223533
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171234961
(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
CID 171225417
(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102
1-(3,4-difluorophenyl)-4-methylpentan-1-amine
CID 43210140
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171262344

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine?
The IUPAC name of (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine (CID 171224175) is (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine.
What is the SMILES notation for (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine?
The canonical SMILES for (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine is CC(C)CC[C@H](N)c1cc(F)cc(Cl)c1.
What is the InChIKey of (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine?
The InChIKey is USZOIVGJQPFMFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-8(2)3-4-12(15)9-5-10(13)7-11(14)6-9/h5-8,12H,3-4,15H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine?
(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.92, 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-5-fluorophenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 171224175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).