2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine

C14H16F3N3 — CID 115065665

IUPAC2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
SMILESNC1CCC2N=C(c3cccc(C(F)(F)F)c3)NC2C1
InChIInChI=1S/C14H16F3N3/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2,(H,19,20)
InChIKeyOLABJRIRLJHHPE-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.30
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine

2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine (PubChem CID 115065665) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
PubChem CID115065665
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
SMILESNC1CCC2N=C(c3cccc(C(F)(F)F)c3)NC2C1
InChIInChI=1S/C14H16F3N3/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2,(H,19,20)
InChIKeyOLABJRIRLJHHPE-UHFFFAOYSA-N
XLogP2.30
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
CID 115065670
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299
(3aR,7aR)-2-[3-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 134836167
2-[3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 117000351
3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 13365874
3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 64502717
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065495
4-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-imidazole
CID 57077686
2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine
CID 117128425
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065734
6-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazin-3-amine
CID 64690530
2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 117128435

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine (CID 115065665) is 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine is NC1CCC2N=C(c3cccc(C(F)(F)F)c3)NC2C1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The InChIKey is OLABJRIRLJHHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2,(H,19,20).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine has a molecular weight of 283.30 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine is sourced from PubChem (CID 115065665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).