(4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine

C12H20F2N4 — CID 112744782

IUPAC(4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCC(C)n1ncnc1C(N)C1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N4/c1-8(2)18-11(16-7-17-18)10(15)9-3-5-12(13,14)6-4-9/h7-10H,3-6,15H2,1-2H3
InChIKeyKPYJYUNAXSSUGL-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.68
Rot. Bonds3

About (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine

(4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine (PubChem CID 112744782) has the molecular formula C12H20F2N4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
PubChem CID112744782
Molecular FormulaC12H20F2N4
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name(4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCC(C)n1ncnc1C(N)C1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N4/c1-8(2)18-11(16-7-17-18)10(15)9-3-5-12(13,14)6-4-9/h7-10H,3-6,15H2,1-2H3
InChIKeyKPYJYUNAXSSUGL-UHFFFAOYSA-N
XLogP2.68
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1r,4r)-4-(4-methyl-4H-1,2,4-triazol-3-yl)cyclohexan-1-amine dihydrochloride
CID 155822918
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
CID 56718643
N-{[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylpropan-2-amine
CID 72866390
N-ethyl-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 86803544
(1S)-1-cyclohexyl-N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
CID 100709430
2-methyl-N-[3-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 121515910
(2S)-2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 124735460
(3R)-1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 129622704
(2S)-2-[3-isobutyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 131942532
trans-(1S,2S)-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 137992724
(1S)-1-cyclopentyl-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 137992965
4-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 146389227

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine (CID 112744782) is (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine is CC(C)n1ncnc1C(N)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is KPYJYUNAXSSUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4/c1-8(2)18-11(16-7-17-18)10(15)9-3-5-12(13,14)6-4-9/h7-10H,3-6,15H2,1-2H3.
What are the key properties of (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
(4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 258.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 112744782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).