(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol

C13H18FNO — CID 171262203

IUPAC(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol
SMILESCc1cc([C@@H](N)[C@@H](O)C2CCC2)ccc1F
InChIInChI=1S/C13H18FNO/c1-8-7-10(5-6-11(8)14)12(15)13(16)9-3-2-4-9/h5-7,9,12-13,16H,2-4,15H2,1H3/t12-,13+/m1/s1
InChIKeyKPNULMOVGREFPF-OLZOCXBDSA-N
MW223.29 g/mol
LogP2.29
Rot. Bonds3

About (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol

(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol (PubChem CID 171262203) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol
PubChem CID171262203
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol
SMILESCc1cc([C@@H](N)[C@@H](O)C2CCC2)ccc1F
InChIInChI=1S/C13H18FNO/c1-8-7-10(5-6-11(8)14)12(15)13(16)9-3-2-4-9/h5-7,9,12-13,16H,2-4,15H2,1H3/t12-,13+/m1/s1
InChIKeyKPNULMOVGREFPF-OLZOCXBDSA-N
XLogP2.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-2-amino-1-cyclopropyl-2-(4-fluoro-3-methylphenyl)ethanol
CID 171267876
(1R,2S)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171266933
(1S,2R)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171261250
cyclopentyl-(4-fluoro-3-methylphenyl)methanol
CID 60929105
(1R,2S)-2-amino-1-cyclobutyl-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 171161939
(S)-cyclohexyl-(4-fluoro-3-methylphenyl)methanamine
CID 39244944
(1S,2R)-2-amino-1-cyclopentyl-2-(4-fluoro-3-methoxyphenyl)ethanol;hydrochloride
CID 171159905
(1S,2R)-2-amino-1-cyclopentyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171159865
(1R,2S)-2-amino-1-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 171161937
(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol
CID 171267974
(1R,2S)-2-amino-2-(4-chloro-3-fluorophenyl)-1-cyclohexylethanol
CID 171161318
2-cyclohexyl-2-ethoxy-1-(4-fluoro-3-methylphenyl)ethanamine
CID 116772073

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol?
The IUPAC name of (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol (CID 171262203) is (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol?
The canonical SMILES for (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol is Cc1cc([C@@H](N)[C@@H](O)C2CCC2)ccc1F.
What is the InChIKey of (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol?
The InChIKey is KPNULMOVGREFPF-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18FNO/c1-8-7-10(5-6-11(8)14)12(15)13(16)9-3-2-4-9/h5-7,9,12-13,16H,2-4,15H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol?
(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol has a molecular weight of 223.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol is sourced from PubChem (CID 171262203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).