(4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone

C10H13F2N3O — CID 105131375

IUPAC(4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C10H13F2N3O/c1-15-8(6-13-14-15)9(16)7-2-4-10(11,12)5-3-7/h6-7H,2-5H2,1H3
InChIKeyPKMOUTRQJXQOAF-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.82
Rot. Bonds2

About (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone

(4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone (PubChem CID 105131375) has the molecular formula C10H13F2N3O and a molecular weight of 229.23 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone
PubChem CID105131375
Molecular FormulaC10H13F2N3O
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C10H13F2N3O/c1-15-8(6-13-14-15)9(16)7-2-4-10(11,12)5-3-7/h6-7H,2-5H2,1H3
InChIKeyPKMOUTRQJXQOAF-UHFFFAOYSA-N
XLogP1.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
CID 175926411
1-[1-(Cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 55092154
1-[1-(2-Ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 55251688
1-[1-(2-Ethylhexyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580162
1-[1-(3-Ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 64249715
2,2,2-Trifluoro-1-[1-(3-methylcyclohexyl)triazol-4-yl]ethanone
CID 64249716
2,2,2-Trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone
CID 64775291
1-[1-(4-Ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 64775493
3,3,3-Trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one
CID 103311585
(3-Propyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 105129398
(3-Propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105129401
(3-Propyltriazol-4-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105129456

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone (CID 105131375) is (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is PKMOUTRQJXQOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O/c1-15-8(6-13-14-15)9(16)7-2-4-10(11,12)5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone?
(4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 229.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 105131375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).