1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol

C14H17F2N3O — CID 154735364

IUPAC1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol
SMILESCN(CC(O)Cn1cnc2cc(F)c(F)cc21)C1CC1
InChIInChI=1S/C14H17F2N3O/c1-18(9-2-3-9)6-10(20)7-19-8-17-13-4-11(15)12(16)5-14(13)19/h4-5,8-10,20H,2-3,6-7H2,1H3
InChIKeyITHUCJGCQJNYSZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.77
Rot. Bonds5

About 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol

1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol (PubChem CID 154735364) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol
PubChem CID154735364
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol
SMILESCN(CC(O)Cn1cnc2cc(F)c(F)cc21)C1CC1
InChIInChI=1S/C14H17F2N3O/c1-18(9-2-3-9)6-10(20)7-19-8-17-13-4-11(15)12(16)5-14(13)19/h4-5,8-10,20H,2-3,6-7H2,1H3
InChIKeyITHUCJGCQJNYSZ-UHFFFAOYSA-N
XLogP1.77
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(5,6-difluorobenzimidazol-1-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 95097021
(2S)-1-(5,6-difluorobenzimidazol-1-yl)-3-(2-methylpropoxy)propan-2-ol
CID 129402667
1-(4-chlorophenyl)-2-(5,6-difluorobenzimidazol-1-yl)ethanol
CID 110884989
(2R)-1-(5,6-difluorobenzimidazol-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 52538537
2-(5,6-difluorobenzimidazol-1-yl)-1-(2,5-dimethoxyphenyl)ethanol
CID 110897794
3-(5,6-difluorobenzimidazol-1-yl)-2-methylpropanehydrazide
CID 63577776
1-(ethoxymethyl)-5,6-difluorobenzimidazole
CID 116620910
1-cyclopropyl-N-[2-(5,6-difluorobenzimidazol-1-yl)ethyl]ethanamine
CID 55088076
N-(dicyclopropylmethyl)-2-(5,6-difluorobenzimidazol-1-yl)ethanamine
CID 62564119
N-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-N-methylpropane-1-sulfonamide
CID 97243165
3-(5,6-difluorobenzimidazol-1-yl)propan-1-ol
CID 110892023
1-(5,6-dimethylbenzimidazol-1-yl)-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 110897311

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol (CID 154735364) is 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol is CN(CC(O)Cn1cnc2cc(F)c(F)cc21)C1CC1.
What is the InChIKey of 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol?
The InChIKey is ITHUCJGCQJNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-18(9-2-3-9)6-10(20)7-19-8-17-13-4-11(15)12(16)5-14(13)19/h4-5,8-10,20H,2-3,6-7H2,1H3.
What are the key properties of 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol?
1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol has a molecular weight of 281.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl(methyl)amino]-3-(5,6-difluorobenzimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 154735364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).