(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol

C9H7ClF5NO — CID 171263961

IUPAC(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@H](c1c(F)ccc(F)c1Cl)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H7ClF5NO/c10-6-4(12)2-1-3(11)5(6)7(16)8(17)9(13,14)15/h1-2,7-8,17H,16H2/t7-,8-/m1/s1
InChIKeyZZCAAKJVNXEJBZ-HTQZYQBOSA-N
MW275.60 g/mol
LogP2.54
Rot. Bonds2

About (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol

(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 171263961) has the molecular formula C9H7ClF5NO and a molecular weight of 275.60 g/mol. Its IUPAC name is (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID171263961
Molecular FormulaC9H7ClF5NO
Molecular Weight275.60 g/mol
Exact Mass275.01
IUPAC Name(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@H](c1c(F)ccc(F)c1Cl)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H7ClF5NO/c10-6-4(12)2-1-3(11)5(6)7(16)8(17)9(13,14)15/h1-2,7-8,17H,16H2/t7-,8-/m1/s1
InChIKeyZZCAAKJVNXEJBZ-HTQZYQBOSA-N
XLogP2.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.60
LogP ≤ 52.54
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

(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171265878
(2R,3R)-3-amino-3-(4-chloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171159862
(2S,3S)-3-amino-1,1,1-trifluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-2-ol
CID 171269053
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171263957
(2S,3S)-3-amino-3-(2,4-dichlorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171162634
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride
CID 171161915
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
CID 171162014
(1S,2R)-1-amino-1-(2,6-dichloro-3-fluorophenyl)propan-2-ol
CID 130618254
(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171228945

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol (CID 171263961) is (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol is N[C@H](c1c(F)ccc(F)c1Cl)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZZCAAKJVNXEJBZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H7ClF5NO/c10-6-4(12)2-1-3(11)5(6)7(16)8(17)9(13,14)15/h1-2,7-8,17H,16H2/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol?
(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 275.60 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 171263961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).