N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine

C14H16F3N3O2 — CID 119111095

IUPACN-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
SMILESCOc1cc(CNCc2ncc[nH]2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H16F3N3O2/c1-21-12-6-10(7-18-8-13-19-4-5-20-13)2-3-11(12)22-9-14(15,16)17/h2-6,18H,7-9H2,1H3,(H,19,20)
InChIKeyIWPNOTNFUMAMGD-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.65
Rot. Bonds7

About N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine

N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine (PubChem CID 119111095) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
PubChem CID119111095
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC NameN-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
SMILESCOc1cc(CNCc2ncc[nH]2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H16F3N3O2/c1-21-12-6-10(7-18-8-13-19-4-5-20-13)2-3-11(12)22-9-14(15,16)17/h2-6,18H,7-9H2,1H3,(H,19,20)
InChIKeyIWPNOTNFUMAMGD-UHFFFAOYSA-N
XLogP2.65
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-methoxy-2-pyridinyl)methyl]-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 119122871
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
1-(3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 63001959
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 119106543
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854
1-(5-bromo-2-methoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 63820703
1-(5-chloro-2-methoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 63001121
N-(1H-imidazol-2-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanamine
CID 119111131
3-(3,4-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 110744092

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine (CID 119111095) is N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine is COc1cc(CNCc2ncc[nH]2)ccc1OCC(F)(F)F.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The InChIKey is IWPNOTNFUMAMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-21-12-6-10(7-18-8-13-19-4-5-20-13)2-3-11(12)22-9-14(15,16)17/h2-6,18H,7-9H2,1H3,(H,19,20).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine?
N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine has a molecular weight of 315.30 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 119111095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).