(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol

C9H8F5NO — CID 131611321

IUPAC(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol
SMILESN[C@H](c1cc(F)cc(F)c1F)C(F)(F)CO
InChIInChI=1S/C9H8F5NO/c10-4-1-5(7(12)6(11)2-4)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m1/s1
InChIKeySMRQDQYKWMXQRU-MRVPVSSYSA-N
MW241.16 g/mol
LogP1.73
Rot. Bonds3

About (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol

(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol (PubChem CID 131611321) has the molecular formula C9H8F5NO and a molecular weight of 241.16 g/mol. Its IUPAC name is (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol
PubChem CID131611321
Molecular FormulaC9H8F5NO
Molecular Weight241.16 g/mol
Exact Mass241.05
IUPAC Name(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol
SMILESN[C@H](c1cc(F)cc(F)c1F)C(F)(F)CO
InChIInChI=1S/C9H8F5NO/c10-4-1-5(7(12)6(11)2-4)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m1/s1
InChIKeySMRQDQYKWMXQRU-MRVPVSSYSA-N
XLogP1.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131266456
(3R)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131518371
(3R)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol
CID 131480893
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171248283
(1S)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine
CID 131505705
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256549
(1R)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
CID 171248131
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
CID 131559931
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
CID 171256039
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 131503878
(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol?
The IUPAC name of (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol (CID 131611321) is (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol.
What is the SMILES notation for (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol?
The canonical SMILES for (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol is N[C@H](c1cc(F)cc(F)c1F)C(F)(F)CO.
What is the InChIKey of (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol?
The InChIKey is SMRQDQYKWMXQRU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8F5NO/c10-4-1-5(7(12)6(11)2-4)8(15)9(13,14)3-16/h1-2,8,16H,3,15H2/t8-/m1/s1.
What are the key properties of (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol?
(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol has a molecular weight of 241.16 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol is sourced from PubChem (CID 131611321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).