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

C14H21ClFNO — CID 171269558

IUPAC(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
SMILESCc1ccc(Cl)c([C@H](N)[C@H](O)CCC(C)C)c1F
InChIInChI=1S/C14H21ClFNO/c1-8(2)4-7-11(18)14(17)12-10(15)6-5-9(3)13(12)16/h5-6,8,11,14,18H,4,7,17H2,1-3H3/t11-,14-/m1/s1
InChIKeyJTFQSLRETGJDGC-BXUZGUMPSA-N
MW273.78 g/mol
LogP3.58
Rot. Bonds5

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

(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol (PubChem CID 171269558) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
PubChem CID171269558
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
SMILESCc1ccc(Cl)c([C@H](N)[C@H](O)CCC(C)C)c1F
InChIInChI=1S/C14H21ClFNO/c1-8(2)4-7-11(18)14(17)12-10(15)6-5-9(3)13(12)16/h5-6,8,11,14,18H,4,7,17H2,1-3H3/t11-,14-/m1/s1
InChIKeyJTFQSLRETGJDGC-BXUZGUMPSA-N
XLogP3.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171264115
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131407763
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262192
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1R,2S)-1-amino-5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hexan-2-ol
CID 171265016

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol (CID 171269558) is (1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol is Cc1ccc(Cl)c([C@H](N)[C@H](O)CCC(C)C)c1F.
What is the InChIKey of (1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol?
The InChIKey is JTFQSLRETGJDGC-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-8(2)4-7-11(18)14(17)12-10(15)6-5-9(3)13(12)16/h5-6,8,11,14,18H,4,7,17H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol has a molecular weight of 273.78 g/mol, XLogP of 3.58, 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-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171269558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).