3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one

C14H16F3N3O — CID 116593122

IUPAC3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCCn1c(CC(=O)C(C)(N)C(F)(F)F)nc2ccccc21
InChIInChI=1S/C14H16F3N3O/c1-3-20-10-7-5-4-6-9(10)19-12(20)8-11(21)13(2,18)14(15,16)17/h4-7H,3,8,18H2,1-2H3
InChIKeySMPORBAEEGQJTD-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.45
Rot. Bonds4

About 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one

3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one (PubChem CID 116593122) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
PubChem CID116593122
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCCn1c(CC(=O)C(C)(N)C(F)(F)F)nc2ccccc21
InChIInChI=1S/C14H16F3N3O/c1-3-20-10-7-5-4-6-9(10)19-12(20)8-11(21)13(2,18)14(15,16)17/h4-7H,3,8,18H2,1-2H3
InChIKeySMPORBAEEGQJTD-UHFFFAOYSA-N
XLogP2.45
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylbenzimidazol-2-yl)-3,3-dimethylbutan-2-one
CID 79753443
3-amino-3-ethyl-1-(1-ethylbenzimidazol-2-yl)pentan-2-one
CID 116592819
3-amino-1-(1-ethylbenzimidazol-2-yl)-3-methylhexan-2-one
CID 116557165
1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
CID 91072390
1-(1-ethylbenzimidazol-2-yl)butan-2-one
CID 79754082
3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid
CID 79753743
1-(ethylamino)-3-(1-ethylbenzimidazol-2-yl)propan-2-one
CID 116562664
1-(1-ethylbenzimidazol-2-yl)-3-methoxyhexan-2-one
CID 116708087
2-(1-ethylbenzimidazol-2-yl)-1-pyrimidin-2-ylethanone
CID 79753775
1-(1-ethylbenzimidazol-2-yl)-3-(propylamino)propan-2-one
CID 116562942
1-(1-ethylbenzimidazol-2-yl)-3-propylhexan-2-one
CID 115782747
1-(1-ethylbenzimidazol-2-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116587001

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The IUPAC name of 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one (CID 116593122) is 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The canonical SMILES for 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one is CCn1c(CC(=O)C(C)(N)C(F)(F)F)nc2ccccc21.
What is the InChIKey of 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The InChIKey is SMPORBAEEGQJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-3-20-10-7-5-4-6-9(10)19-12(20)8-11(21)13(2,18)14(15,16)17/h4-7H,3,8,18H2,1-2H3.
What are the key properties of 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one has a molecular weight of 299.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one is sourced from PubChem (CID 116593122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).