(5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine

C13H19F2N3 — CID 124670008

IUPAC(5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
SMILESN[C@H]1CCc2nc(C3CCC(F)(F)CC3)[nH]c2C1
InChIInChI=1S/C13H19F2N3/c14-13(15)5-3-8(4-6-13)12-17-10-2-1-9(16)7-11(10)18-12/h8-9H,1-7,16H2,(H,17,18)/t9-/m0/s1
InChIKeyUORRWYUOILETLM-VIFPVBQESA-N
MW255.31 g/mol
LogP2.52
Rot. Bonds1

About (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine

(5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine (PubChem CID 124670008) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name(5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
PubChem CID124670008
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
SMILESN[C@H]1CCc2nc(C3CCC(F)(F)CC3)[nH]c2C1
InChIInChI=1S/C13H19F2N3/c14-13(15)5-3-8(4-6-13)12-17-10-2-1-9(16)7-11(10)18-12/h8-9H,1-7,16H2,(H,17,18)/t9-/m0/s1
InChIKeyUORRWYUOILETLM-VIFPVBQESA-N
XLogP2.52
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine?
The IUPAC name of (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine (CID 124670008) is (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine.
What is the SMILES notation for (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine?
The canonical SMILES for (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine is N[C@H]1CCc2nc(C3CCC(F)(F)CC3)[nH]c2C1.
What is the InChIKey of (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine?
The InChIKey is UORRWYUOILETLM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F2N3/c14-13(15)5-3-8(4-6-13)12-17-10-2-1-9(16)7-11(10)18-12/h8-9H,1-7,16H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine?
(5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine has a molecular weight of 255.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4,4-difluorocyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine is sourced from PubChem (CID 124670008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).