[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid

C15H12FN3O3 — CID 19105251

IUPAC[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C(O)c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C15H12FN3O3/c16-10-4-1-8(2-5-10)13(20)9-3-6-11-12(7-9)18-14(17-11)19-15(21)22/h1-7,13,20H,(H,21,22)(H2,17,18,19)
InChIKeyNMDJWUAKOCUBPO-UHFFFAOYSA-N
MW301.28 g/mol
LogP2.87
Rot. Bonds3

About [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid

[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 19105251) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID19105251
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C(O)c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C15H12FN3O3/c16-10-4-1-8(2-5-10)13(20)9-3-6-11-12(7-9)18-14(17-11)19-15(21)22/h1-7,13,20H,(H,21,22)(H2,17,18,19)
InChIKeyNMDJWUAKOCUBPO-UHFFFAOYSA-N
XLogP2.87
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[amino-(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid;dihydrochloride
CID 67842381
[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid
CID 54715713
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
[6-[(Z)-prop-1-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 70609051
N-[6-[(4-fluorophenyl)-(5-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate
CID 21241858
methyl N-[6-[(4-fluorophenyl)-(4-methylimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]carbamate
CID 14500558
N-[6-[cyclopropyl(hydroxy)methyl]-1H-benzimidazol-2-yl]carbamate
CID 21241839
[6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid
CID 21241849
[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 21328024
[6-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67736355
[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 21318020
[6-[2-(2-aminoethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 142158458

Frequently Asked Questions

What is the IUPAC name of [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid (CID 19105251) is [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(C(O)c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is NMDJWUAKOCUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3/c16-10-4-1-8(2-5-10)13(20)9-3-6-11-12(7-9)18-14(17-11)19-15(21)22/h1-7,13,20H,(H,21,22)(H2,17,18,19).
What are the key properties of [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 301.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 19105251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).