N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide

C12H18F2N2O — CID 141395671

IUPACN-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(N[C@H]1CCCCC1(F)F)C1CC2CN2C1
InChIInChI=1S/C12H18F2N2O/c13-12(14)4-2-1-3-10(12)15-11(17)8-5-9-7-16(9)6-8/h8-10H,1-7H2,(H,15,17)/t8?,9?,10-,16?/m0/s1
InChIKeyGMVMPXOBYHQDSA-WWXPEIAOSA-N
MW244.28 g/mol
LogP1.38
Rot. Bonds2

About N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide

N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 141395671) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID141395671
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC NameN-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(N[C@H]1CCCCC1(F)F)C1CC2CN2C1
InChIInChI=1S/C12H18F2N2O/c13-12(14)4-2-1-3-10(12)15-11(17)8-5-9-7-16(9)6-8/h8-10H,1-7H2,(H,15,17)/t8?,9?,10-,16?/m0/s1
InChIKeyGMVMPXOBYHQDSA-WWXPEIAOSA-N
XLogP1.38
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2,2-difluorocyclohexyl)urea
CID 131126356
N-[(1R,3S)-3-methylcyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide
CID 141395665
(2S)-2-amino-N-(2,2-difluorocyclohexyl)propanamide
CID 130942417
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
N-[(1S,3S)-3-methoxycyclopentyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide
CID 141395652
N-[(1R,3R)-3-methoxycyclopentyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide
CID 141395659
tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
N-(2,2-difluorocyclopentyl)-2-hydroxypropanamide
CID 131131943
N-(2,2-difluorocyclopentyl)butanamide
CID 127009453
3-amino-N-(2,2-dimethylcyclohexyl)cyclohexane-1-carboxamide
CID 79878952
3-amino-N-(2,2-dimethylcyclohexyl)cyclohexane-1-carboxamide;hydrochloride
CID 119790519
4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide
CID 129071381

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide (CID 141395671) is N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(N[C@H]1CCCCC1(F)F)C1CC2CN2C1.
What is the InChIKey of N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GMVMPXOBYHQDSA-WWXPEIAOSA-N. The full InChI is InChI=1S/C12H18F2N2O/c13-12(14)4-2-1-3-10(12)15-11(17)8-5-9-7-16(9)6-8/h8-10H,1-7H2,(H,15,17)/t8?,9?,10-,16?/m0/s1.
What are the key properties of N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide?
N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 244.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-difluorocyclohexyl]-1-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 141395671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).