(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine

C9H11ClFN — CID 55255941

IUPAC(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine
SMILESCc1cc([C@H](C)N)c(F)cc1Cl
InChIInChI=1S/C9H11ClFN/c1-5-3-7(6(2)12)9(11)4-8(5)10/h3-4,6H,12H2,1-2H3/t6-/m0/s1
InChIKeyWCKUSKYPWOAFOG-LURJTMIESA-N
MW187.64 g/mol
LogP2.81
Rot. Bonds1

About (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine

(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine (PubChem CID 55255941) has the molecular formula C9H11ClFN and a molecular weight of 187.64 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine
PubChem CID55255941
Molecular FormulaC9H11ClFN
Molecular Weight187.64 g/mol
Exact Mass187.06
IUPAC Name(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine
SMILESCc1cc([C@H](C)N)c(F)cc1Cl
InChIInChI=1S/C9H11ClFN/c1-5-3-7(6(2)12)9(11)4-8(5)10/h3-4,6H,12H2,1-2H3/t6-/m0/s1
InChIKeyWCKUSKYPWOAFOG-LURJTMIESA-N
XLogP2.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.64
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-5-(difluoromethyl)-4-fluoro-2-methylbenzene
CID 130776793
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride
CID 175670800
1-(2,4-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288733
1-(5-chloro-2-fluoro-4-methylphenyl)propan-2-amine
CID 117290515
(1R)-1-(4-chloro-2,5-difluorophenyl)-2-methylpropan-1-amine
CID 130706083
1-(3-chloro-5-fluoro-2,4-dimethylphenyl)ethanamine
CID 84776597
(2-chloro-4-fluoro-5-methylphenyl)-(2,4-difluorophenyl)methanamine
CID 81045743
(1S)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072344
(1R)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072341
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;hydrochloride
CID 66718598
1-[2-chloro-4-(2,6-difluoro-3-methylphenyl)phenyl]ethanamine
CID 82822411

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine?
The IUPAC name of (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine (CID 55255941) is (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine is Cc1cc([C@H](C)N)c(F)cc1Cl.
What is the InChIKey of (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine?
The InChIKey is WCKUSKYPWOAFOG-LURJTMIESA-N. The full InChI is InChI=1S/C9H11ClFN/c1-5-3-7(6(2)12)9(11)4-8(5)10/h3-4,6H,12H2,1-2H3/t6-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine?
(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine has a molecular weight of 187.64 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine is sourced from PubChem (CID 55255941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).