(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine

C16H21ClFN3 — CID 81350387

IUPAC(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
SMILESCCCCc1nc(Cl)c(CN[C@H](C)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C16H21ClFN3/c1-3-4-5-15-20-14(16(17)21-15)10-19-11(2)12-6-8-13(18)9-7-12/h6-9,11,19H,3-5,10H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyGPCVORTVIVIVOG-LLVKDONJSA-N
MW309.82 g/mol
LogP4.40
Rot. Bonds7

About (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine

(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine (PubChem CID 81350387) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
PubChem CID81350387
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
SMILESCCCCc1nc(Cl)c(CN[C@H](C)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C16H21ClFN3/c1-3-4-5-15-20-14(16(17)21-15)10-19-11(2)12-6-8-13(18)9-7-12/h6-9,11,19H,3-5,10H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyGPCVORTVIVIVOG-LLVKDONJSA-N
XLogP4.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine (CID 81350387) is (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine is CCCCc1nc(Cl)c(CN[C@H](C)c2ccc(F)cc2)[nH]1.
What is the InChIKey of (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine?
The InChIKey is GPCVORTVIVIVOG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-3-4-5-15-20-14(16(17)21-15)10-19-11(2)12-6-8-13(18)9-7-12/h6-9,11,19H,3-5,10H2,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine?
(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 309.82 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 81350387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).