(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol

C13H18Cl2FNO — CID 171265859

IUPAC(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C13H18Cl2FNO/c1-7(2)3-6-10(18)13(17)11-9(16)5-4-8(14)12(11)15/h4-5,7,10,13,18H,3,6,17H2,1-2H3/t10-,13-/m0/s1
InChIKeyTZYZQSUHYZFPGV-GWCFXTLKSA-N
MW294.20 g/mol
LogP3.93
Rot. Bonds5

About (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol

(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol (PubChem CID 171265859) has the molecular formula C13H18Cl2FNO and a molecular weight of 294.20 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
PubChem CID171265859
Molecular FormulaC13H18Cl2FNO
Molecular Weight294.20 g/mol
Exact Mass293.07
IUPAC Name(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C13H18Cl2FNO/c1-7(2)3-6-10(18)13(17)11-9(16)5-4-8(14)12(11)15/h4-5,7,10,13,18H,3,6,17H2,1-2H3/t10-,13-/m0/s1
InChIKeyTZYZQSUHYZFPGV-GWCFXTLKSA-N
XLogP3.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.93
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

(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
(1R)-1-(2,3-dichloro-6-fluorophenyl)-4-methylpentan-1-amine
CID 171215609
(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171269558
(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-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(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
(1S,2R)-1-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267558
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2-difluoroethanamine
CID 130607724

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol (CID 171265859) is (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1c(F)ccc(Cl)c1Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol?
The InChIKey is TZYZQSUHYZFPGV-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18Cl2FNO/c1-7(2)3-6-10(18)13(17)11-9(16)5-4-8(14)12(11)15/h4-5,7,10,13,18H,3,6,17H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol has a molecular weight of 294.20 g/mol, XLogP of 3.93, 5 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-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171265859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).