1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine

C13H26F2N2 — CID 115406405

IUPAC1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(CN)(NCC(F)F)CC1
InChIInChI=1S/C13H26F2N2/c1-12(2,3)10-4-6-13(9-16,7-5-10)17-8-11(14)15/h10-11,17H,4-9,16H2,1-3H3
InChIKeyYXDMGRCFMZBCNQ-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.77
Rot. Bonds4

About 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine

1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine (PubChem CID 115406405) has the molecular formula C13H26F2N2 and a molecular weight of 248.36 g/mol. Its IUPAC name is 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine
PubChem CID115406405
Molecular FormulaC13H26F2N2
Molecular Weight248.36 g/mol
Exact Mass248.21
IUPAC Name1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(CN)(NCC(F)F)CC1
InChIInChI=1S/C13H26F2N2/c1-12(2,3)10-4-6-13(9-16,7-5-10)17-8-11(14)15/h10-11,17H,4-9,16H2,1-3H3
InChIKeyYXDMGRCFMZBCNQ-UHFFFAOYSA-N
XLogP2.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 29051448
4-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 58344235
4,4-difluoro-N,1-di(propan-2-yl)cyclohexan-1-amine
CID 58818490
4-(difluoromethyl)-N-(3-methylbutyl)bicyclo[2.2.2]octan-1-amine
CID 70193417
4-propan-2-yl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 79038991
4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine
CID 115405621
N-(2,2-difluoroethyl)-4-propan-2-ylcyclohexan-1-amine
CID 115405650
N-(3,3-difluorocyclobutyl)-4-(isocyanomethyl)-4-propan-2-ylcyclohexan-1-amine
CID 141642841
4-tert-butyl-N-(2-fluoroethyl)cyclohexan-1-amine
CID 145514868
2-methyl-N-[[4-methyl-4-(trifluoromethyl)cyclohexyl]methyl]propan-2-amine
CID 158091514
4-tert-butyl-N-(3,3-difluorocyclobutyl)cyclohexan-1-amine
CID 164769277
1-[2-(4,4-Difluorocyclohexyl)propan-2-yl]piperazine
CID 165128560

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine (CID 115406405) is 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine is CC(C)(C)C1CCC(CN)(NCC(F)F)CC1.
What is the InChIKey of 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine?
The InChIKey is YXDMGRCFMZBCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2N2/c1-12(2,3)10-4-6-13(9-16,7-5-10)17-8-11(14)15/h10-11,17H,4-9,16H2,1-3H3.
What are the key properties of 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine?
1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine has a molecular weight of 248.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-tert-butyl-N-(2,2-difluoroethyl)cyclohexan-1-amine is sourced from PubChem (CID 115406405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).