(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol

C9H7Cl2F4NO — CID 171265878

IUPAC(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@H](c1c(Cl)ccc(Cl)c1F)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H7Cl2F4NO/c10-3-1-2-4(11)6(12)5(3)7(16)8(17)9(13,14)15/h1-2,7-8,17H,16H2/t7-,8-/m1/s1
InChIKeyNPTOHQSJFKSUIJ-HTQZYQBOSA-N
MW292.06 g/mol
LogP3.06
Rot. Bonds2

About (2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol

(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 171265878) has the molecular formula C9H7Cl2F4NO and a molecular weight of 292.06 g/mol. Its IUPAC name is (2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID171265878
Molecular FormulaC9H7Cl2F4NO
Molecular Weight292.06 g/mol
Exact Mass290.98
IUPAC Name(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@H](c1c(Cl)ccc(Cl)c1F)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H7Cl2F4NO/c10-3-1-2-4(11)6(12)5(3)7(16)8(17)9(13,14)15/h1-2,7-8,17H,16H2/t7-,8-/m1/s1
InChIKeyNPTOHQSJFKSUIJ-HTQZYQBOSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 53.06
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

(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
CID 130707442
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 131255211
(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171263961
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride
CID 171161915
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol
CID 171271557
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251594
(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
2-amino-1-(3-chloro-2,6-difluorophenyl)propan-1-ol
CID 84687203
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol (CID 171265878) is (2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol is N[C@H](c1c(Cl)ccc(Cl)c1F)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is NPTOHQSJFKSUIJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H7Cl2F4NO/c10-3-1-2-4(11)6(12)5(3)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-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol?
(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 292.06 g/mol, XLogP of 3.06, 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-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 171265878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).