(3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride

C14H19ClFN3 — CID 141106255

IUPAC(3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride
SMILESCl.Fc1cccc(CNC2=N[C@@H]3CCCC[C@@H]3N2)c1
InChIInChI=1S/C14H18FN3.ClH/c15-11-5-3-4-10(8-11)9-16-14-17-12-6-1-2-7-13(12)18-14;/h3-5,8,12-13H,1-2,6-7,9H2,(H2,16,17,18);1H/t12-,13+;
InChIKeyYFAJZMLSFZMAMC-OEEJBDNKSA-N
MW283.78 g/mol
LogP2.61
Rot. Bonds2

About (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride

(3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride (PubChem CID 141106255) has the molecular formula C14H19ClFN3 and a molecular weight of 283.78 g/mol. Its IUPAC name is (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride.

Molecular Properties

Compound Name(3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride
PubChem CID141106255
Molecular FormulaC14H19ClFN3
Molecular Weight283.78 g/mol
Exact Mass283.13
IUPAC Name(3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride
SMILESCl.Fc1cccc(CNC2=N[C@@H]3CCCC[C@@H]3N2)c1
InChIInChI=1S/C14H18FN3.ClH/c15-11-5-3-4-10(8-11)9-16-14-17-12-6-1-2-7-13(12)18-14;/h3-5,8,12-13H,1-2,6-7,9H2,(H2,16,17,18);1H/t12-,13+;
InChIKeyYFAJZMLSFZMAMC-OEEJBDNKSA-N
XLogP2.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
CID 126769954
N-[(3-fluorophenyl)methyl]-2-piperidin-2-ylcyclopentan-1-amine
CID 79544989
tert-butyl (3aR,7aS)-2-[(3-fluorophenyl)methylamino]-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxylate
CID 68569166
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]cyclohexan-1-amine
CID 106365254
2-[(3-fluorophenyl)methylamino]cyclohexane-1-carbonitrile
CID 62743024
1-cyclohexyl-N-[(3-fluorophenyl)methyl]-4-methylimidazol-2-amine
CID 106560930
N-[(3-fluorophenyl)methyl]-2-piperidin-4-ylpyridin-4-amine
CID 95825266
cis-(1S,2R)-2-[(3-fluorophenyl)methylamino]cycloheptane-1-carboxamide
CID 99586249
N-[(3-fluorophenyl)methyl]-1-[3-(4-fluorophenyl)pyrazolidin-4-yl]methanamine;hydrochloride
CID 52986379
2-[(3-fluorophenyl)methylamino]cycloheptane-1-carboxamide
CID 86790349
N-[(3-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547419
N-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 12623045

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride?
The IUPAC name of (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride (CID 141106255) is (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride.
What is the SMILES notation for (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride?
The canonical SMILES for (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride is Cl.Fc1cccc(CNC2=N[C@@H]3CCCC[C@@H]3N2)c1.
What is the InChIKey of (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride?
The InChIKey is YFAJZMLSFZMAMC-OEEJBDNKSA-N. The full InChI is InChI=1S/C14H18FN3.ClH/c15-11-5-3-4-10(8-11)9-16-14-17-12-6-1-2-7-13(12)18-14;/h3-5,8,12-13H,1-2,6-7,9H2,(H2,16,17,18);1H/t12-,13+;.
What are the key properties of (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride?
(3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride has a molecular weight of 283.78 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 141106255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).