(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol

C13H18ClF2NO — CID 171269644

IUPAC(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C13H18ClF2NO/c1-7(2)3-6-10(18)13(17)11-8(15)4-5-9(16)12(11)14/h4-5,7,10,13,18H,3,6,17H2,1-2H3/t10-,13-/m1/s1
InChIKeyHKBNAKHMEKEFQC-ZWNOBZJWSA-N
MW277.74 g/mol
LogP3.42
Rot. Bonds5

About (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol

(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol (PubChem CID 171269644) has the molecular formula C13H18ClF2NO and a molecular weight of 277.74 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
PubChem CID171269644
Molecular FormulaC13H18ClF2NO
Molecular Weight277.74 g/mol
Exact Mass277.10
IUPAC Name(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C13H18ClF2NO/c1-7(2)3-6-10(18)13(17)11-8(15)4-5-9(16)12(11)14/h4-5,7,10,13,18H,3,6,17H2,1-2H3/t10-,13-/m1/s1
InChIKeyHKBNAKHMEKEFQC-ZWNOBZJWSA-N
XLogP3.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 53.42
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

(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171264115
(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262192
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171269558
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171263388
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939
(1R)-1-(2,3-dichloro-6-fluorophenyl)-4-methylpentan-1-amine
CID 171215609
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol (CID 171269644) is (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol is CC(C)CC[C@@H](O)[C@@H](N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol?
The InChIKey is HKBNAKHMEKEFQC-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18ClF2NO/c1-7(2)3-6-10(18)13(17)11-8(15)4-5-9(16)12(11)14/h4-5,7,10,13,18H,3,6,17H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol has a molecular weight of 277.74 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171269644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).