3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline

C17H22F2N2 — CID 175196603

IUPAC3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline
SMILESNc1cccc([C@]23C[C@H]2CN(C2CCC(F)(F)CC2)C3)c1
InChIInChI=1S/C17H22F2N2/c18-17(19)6-4-15(5-7-17)21-10-13-9-16(13,11-21)12-2-1-3-14(20)8-12/h1-3,8,13,15H,4-7,9-11,20H2/t13-,16+/m0/s1
InChIKeyHFISIVGGZZWVNJ-XJKSGUPXSA-N
MW292.37 g/mol
LogP3.42
Rot. Bonds2

About 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline

3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline (PubChem CID 175196603) has the molecular formula C17H22F2N2 and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline.

Molecular Properties

Compound Name3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline
PubChem CID175196603
Molecular FormulaC17H22F2N2
Molecular Weight292.37 g/mol
Exact Mass292.18
IUPAC Name3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline
SMILESNc1cccc([C@]23C[C@H]2CN(C2CCC(F)(F)CC2)C3)c1
InChIInChI=1S/C17H22F2N2/c18-17(19)6-4-15(5-7-17)21-10-13-9-16(13,11-21)12-2-1-3-14(20)8-12/h1-3,8,13,15H,4-7,9-11,20H2/t13-,16+/m0/s1
InChIKeyHFISIVGGZZWVNJ-XJKSGUPXSA-N
XLogP3.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-difluorocyclohexyl)aniline
CID 115027304
4-(4,4-difluorocyclohexyl)-3-fluoroaniline
CID 162444535
3-(3-fluoro-1-methylpiperidin-3-yl)aniline
CID 105461987
3-[1-(1-fluoroethyl)cyclopropyl]aniline
CID 84718251
tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154484935
3-[1-(1-fluoroethyl)cyclobutyl]aniline
CID 84720155
3-(1-aminocyclopentyl)aniline
CID 117047301
[(1R,5S)-6-(3-aminophenyl)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 58634079
3-(3-fluorooxan-3-yl)aniline
CID 105448971
1-(3-aminophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 14068945
3-[1-(aminomethyl)cyclopropyl]aniline
CID 82275301
6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092882

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The IUPAC name of 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline (CID 175196603) is 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline.
What is the SMILES notation for 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The canonical SMILES for 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline is Nc1cccc([C@]23C[C@H]2CN(C2CCC(F)(F)CC2)C3)c1.
What is the InChIKey of 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The InChIKey is HFISIVGGZZWVNJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22F2N2/c18-17(19)6-4-15(5-7-17)21-10-13-9-16(13,11-21)12-2-1-3-14(20)8-12/h1-3,8,13,15H,4-7,9-11,20H2/t13-,16+/m0/s1.
What are the key properties of 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline has a molecular weight of 292.37 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-(4,4-difluorocyclohexyl)-3-azabicyclo[3.1.0]hexan-1-yl]aniline is sourced from PubChem (CID 175196603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).