(1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C15H18ClF4N — CID 143091852

IUPAC(1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESFC1=C([C@]23CC2CN(CCCCl)C3)C=CC(C(F)(F)F)C1
InChIInChI=1S/C15H18ClF4N/c16-4-1-5-21-8-11-7-14(11,9-21)12-3-2-10(6-13(12)17)15(18,19)20/h2-3,10-11H,1,4-9H2/t10?,11?,14-/m0/s1
InChIKeyHASXYQPSKKIXFP-MGULZYLOSA-N
MW323.76 g/mol
LogP4.30
Rot. Bonds4

About (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

(1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 143091852) has the molecular formula C15H18ClF4N and a molecular weight of 323.76 g/mol. Its IUPAC name is (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID143091852
Molecular FormulaC15H18ClF4N
Molecular Weight323.76 g/mol
Exact Mass323.11
IUPAC Name(1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESFC1=C([C@]23CC2CN(CCCCl)C3)C=CC(C(F)(F)F)C1
InChIInChI=1S/C15H18ClF4N/c16-4-1-5-21-8-11-7-14(11,9-21)12-3-2-10(6-13(12)17)15(18,19)20/h2-3,10-11H,1,4-9H2/t10?,11?,14-/m0/s1
InChIKeyHASXYQPSKKIXFP-MGULZYLOSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 71216739
(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane
CID 130346851
(1S,5R)-1-(4-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 130346852
(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 135291097
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290463
1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290474
1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290498
1-(3-Chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 163912353
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290464

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 143091852) is (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is FC1=C([C@]23CC2CN(CCCCl)C3)C=CC(C(F)(F)F)C1.
What is the InChIKey of (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is HASXYQPSKKIXFP-MGULZYLOSA-N. The full InChI is InChI=1S/C15H18ClF4N/c16-4-1-5-21-8-11-7-14(11,9-21)12-3-2-10(6-13(12)17)15(18,19)20/h2-3,10-11H,1,4-9H2/t10?,11?,14-/m0/s1.
What are the key properties of (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
(1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 323.76 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143091852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).