[1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid

C17H15F2N3O3 — CID 121471348

IUPAC[1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(CC(NC(=O)O)c2nc3ccc(F)cc3[nH]2)cc1F
InChIInChI=1S/C17H15F2N3O3/c1-25-15-5-2-9(6-11(15)19)7-14(22-17(23)24)16-20-12-4-3-10(18)8-13(12)21-16/h2-6,8,14,22H,7H2,1H3,(H,20,21)(H,23,24)
InChIKeyJFCUEFONWSDYOA-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.40
Rot. Bonds5

About [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid

[1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid (PubChem CID 121471348) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid
PubChem CID121471348
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name[1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(CC(NC(=O)O)c2nc3ccc(F)cc3[nH]2)cc1F
InChIInChI=1S/C17H15F2N3O3/c1-25-15-5-2-9(6-11(15)19)7-14(22-17(23)24)16-20-12-4-3-10(18)8-13(12)21-16/h2-6,8,14,22H,7H2,1H3,(H,20,21)(H,23,24)
InChIKeyJFCUEFONWSDYOA-UHFFFAOYSA-N
XLogP3.40
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
CID 121471437
[2-(4-methoxyphenyl)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 121471468
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 46560894
(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile
CID 94140155
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid
CID 121470979
1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxycyclohexyl)urea
CID 121471046
2-(difluoromethyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 56561297
2-(3-fluoro-4-methoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 62605096
1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-(4-hydroxy-4-methylcyclohexyl)urea
CID 121471729
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 4969011
1-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-N-methylpropan-2-amine
CID 62600154

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid?
The IUPAC name of [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid (CID 121471348) is [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid?
The canonical SMILES for [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid is COc1ccc(CC(NC(=O)O)c2nc3ccc(F)cc3[nH]2)cc1F.
What is the InChIKey of [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid?
The InChIKey is JFCUEFONWSDYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-25-15-5-2-9(6-11(15)19)7-14(22-17(23)24)16-20-12-4-3-10(18)8-13(12)21-16/h2-6,8,14,22H,7H2,1H3,(H,20,21)(H,23,24).
What are the key properties of [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid?
[1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid has a molecular weight of 347.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1H-benzimidazol-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 121471348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).