1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine

C14H28F2N2 — CID 113303701

IUPAC1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(CN)(NCC(F)F)CC1
InChIInChI=1S/C14H28F2N2/c1-4-13(2,3)11-5-7-14(10-17,8-6-11)18-9-12(15)16/h11-12,18H,4-10,17H2,1-3H3
InChIKeyBWHAUESZMRAFLQ-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.16
Rot. Bonds6

About 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine

1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine (PubChem CID 113303701) has the molecular formula C14H28F2N2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine
PubChem CID113303701
Molecular FormulaC14H28F2N2
Molecular Weight262.39 g/mol
Exact Mass262.22
IUPAC Name1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(CN)(NCC(F)F)CC1
InChIInChI=1S/C14H28F2N2/c1-4-13(2,3)11-5-7-14(10-17,8-6-11)18-9-12(15)16/h11-12,18H,4-10,17H2,1-3H3
InChIKeyBWHAUESZMRAFLQ-UHFFFAOYSA-N
XLogP3.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.16
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)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine (CID 113303701) is 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine is CCC(C)(C)C1CCC(CN)(NCC(F)F)CC1.
What is the InChIKey of 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The InChIKey is BWHAUESZMRAFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F2N2/c1-4-13(2,3)11-5-7-14(10-17,8-6-11)18-9-12(15)16/h11-12,18H,4-10,17H2,1-3H3.
What are the key properties of 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine has a molecular weight of 262.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2,2-difluoroethyl)-4-(2-methylbutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 113303701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).