(1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine

C14H23F2N3 — CID 81391865

IUPAC(1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
SMILESC[C@H](NCc1nccn1C(F)F)C1CCCCCC1
InChIInChI=1S/C14H23F2N3/c1-11(12-6-4-2-3-5-7-12)18-10-13-17-8-9-19(13)14(15)16/h8-9,11-12,14,18H,2-7,10H2,1H3/t11-/m0/s1
InChIKeyJPBPJICKJQENIJ-NSHDSACASA-N
MW271.35 g/mol
LogP3.73
Rot. Bonds5

About (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine

(1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine (PubChem CID 81391865) has the molecular formula C14H23F2N3 and a molecular weight of 271.35 g/mol. Its IUPAC name is (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
PubChem CID81391865
Molecular FormulaC14H23F2N3
Molecular Weight271.35 g/mol
Exact Mass271.19
IUPAC Name(1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
SMILESC[C@H](NCc1nccn1C(F)F)C1CCCCCC1
InChIInChI=1S/C14H23F2N3/c1-11(12-6-4-2-3-5-7-12)18-10-13-17-8-9-19(13)14(15)16/h8-9,11-12,14,18H,2-7,10H2,1H3/t11-/m0/s1
InChIKeyJPBPJICKJQENIJ-NSHDSACASA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine (CID 81391865) is (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine is C[C@H](NCc1nccn1C(F)F)C1CCCCCC1.
What is the InChIKey of (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine?
The InChIKey is JPBPJICKJQENIJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H23F2N3/c1-11(12-6-4-2-3-5-7-12)18-10-13-17-8-9-19(13)14(15)16/h8-9,11-12,14,18H,2-7,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine?
(1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine has a molecular weight of 271.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cycloheptyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 81391865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).