(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine

C12H18FN — CID 154697500

IUPAC(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine
SMILESCc1ccc(F)c([C@@H](C)[C@H](C)N)c1C
InChIInChI=1S/C12H18FN/c1-7-5-6-11(13)12(8(7)2)9(3)10(4)14/h5-6,9-10H,14H2,1-4H3/t9-,10-/m0/s1
InChIKeyHOAZMGWQFAYJGJ-UWVGGRQHSA-N
MW195.28 g/mol
LogP2.89
Rot. Bonds2

About (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine

(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine (PubChem CID 154697500) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine
PubChem CID154697500
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine
SMILESCc1ccc(F)c([C@@H](C)[C@H](C)N)c1C
InChIInChI=1S/C12H18FN/c1-7-5-6-11(13)12(8(7)2)9(3)10(4)14/h5-6,9-10H,14H2,1-4H3/t9-,10-/m0/s1
InChIKeyHOAZMGWQFAYJGJ-UWVGGRQHSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 138535888
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
2-amino-3-(6-fluoro-2,3-dimethylphenyl)-3-hydroxypropanoic acid
CID 138520335
bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl] carbamate
CID 175032970
(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947
3-(2-chloro-6-fluorophenyl)butan-2-amine
CID 126977015
(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171249742
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131531644
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine?
The IUPAC name of (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine (CID 154697500) is (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine.
What is the SMILES notation for (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine?
The canonical SMILES for (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine is Cc1ccc(F)c([C@@H](C)[C@H](C)N)c1C.
What is the InChIKey of (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine?
The InChIKey is HOAZMGWQFAYJGJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18FN/c1-7-5-6-11(13)12(8(7)2)9(3)10(4)14/h5-6,9-10H,14H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine?
(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine has a molecular weight of 195.28 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine is sourced from PubChem (CID 154697500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).