(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol

C12H18FNO — CID 171160142

IUPAC(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol
SMILESCC(C)C[C@H](O)[C@H](N)c1cccc(F)c1
InChIInChI=1S/C12H18FNO/c1-8(2)6-11(15)12(14)9-4-3-5-10(13)7-9/h3-5,7-8,11-12,15H,6,14H2,1-2H3/t11-,12+/m0/s1
InChIKeyQHGKWSDQJQCTFU-NWDGAFQWSA-N
MW211.28 g/mol
LogP2.23
Rot. Bonds4

About (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol

(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol (PubChem CID 171160142) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol
PubChem CID171160142
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol
SMILESCC(C)C[C@H](O)[C@H](N)c1cccc(F)c1
InChIInChI=1S/C12H18FNO/c1-8(2)6-11(15)12(14)9-4-3-5-10(13)7-9/h3-5,7-8,11-12,15H,6,14H2,1-2H3/t11-,12+/m0/s1
InChIKeyQHGKWSDQJQCTFU-NWDGAFQWSA-N
XLogP2.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(3-fluorophenyl)butan-2-ol
CID 131021466
(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
(1S,2R)-1-amino-1-(3-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171161576
2,2-difluoro-1-(3-fluorophenyl)ethanamine
CID 79002278
4-(3-fluorophenyl)pentan-2-amine
CID 64719405
2-amino-1-(3-fluorophenyl)-3-methylbutan-1-ol
CID 82282052
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
(1R,2R)-1-fluoro-1-(3-fluorophenyl)propan-2-ol
CID 122372146
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161307
1-(3-fluorophenyl)-2-methoxypropan-1-amine
CID 79616556
(1S)-2,2-difluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171245936

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol (CID 171160142) is (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol is CC(C)C[C@H](O)[C@H](N)c1cccc(F)c1.
What is the InChIKey of (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol?
The InChIKey is QHGKWSDQJQCTFU-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18FNO/c1-8(2)6-11(15)12(14)9-4-3-5-10(13)7-9/h3-5,7-8,11-12,15H,6,14H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol?
(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol has a molecular weight of 211.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 171160142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).