(4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine

C13H15ClFN3 — CID 71129625

IUPAC(4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine
SMILESC[C@@H]1C2N=C(N)NC2C[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-6-8(5-11-12(6)18-13(16)17-11)7-2-3-10(15)9(14)4-7/h2-4,6,8,11-12H,5H2,1H3,(H3,16,17,18)/t6-,8-,11?,12?/m0/s1
InChIKeySCJGQJHYNBZNTP-YXVUUKBZSA-N
MW267.74 g/mol
LogP2.26
Rot. Bonds1

About (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine

(4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine (PubChem CID 71129625) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine.

Molecular Properties

Compound Name(4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine
PubChem CID71129625
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name(4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine
SMILESC[C@@H]1C2N=C(N)NC2C[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-6-8(5-11-12(6)18-13(16)17-11)7-2-3-10(15)9(14)4-7/h2-4,6,8,11-12H,5H2,1H3,(H3,16,17,18)/t6-,8-,11?,12?/m0/s1
InChIKeySCJGQJHYNBZNTP-YXVUUKBZSA-N
XLogP2.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine?
The IUPAC name of (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine (CID 71129625) is (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine.
What is the SMILES notation for (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine?
The canonical SMILES for (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine is C[C@@H]1C2N=C(N)NC2C[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine?
The InChIKey is SCJGQJHYNBZNTP-YXVUUKBZSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-6-8(5-11-12(6)18-13(16)17-11)7-2-3-10(15)9(14)4-7/h2-4,6,8,11-12H,5H2,1H3,(H3,16,17,18)/t6-,8-,11?,12?/m0/s1.
What are the key properties of (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine?
(4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine has a molecular weight of 267.74 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine is sourced from PubChem (CID 71129625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).