N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine

C26H46F3N — CID 139457173

IUPACN-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine
SMILESC=C(CCC1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1)CNCCCC
InChIInChI=1S/C26H46F3N/c1-3-4-19-30-20-21(2)8-9-23-12-16-25(17-13-23)24-14-10-22(11-15-24)7-5-6-18-26(27,28)29/h22-25,30H,2-20H2,1H3
InChIKeyILCHRJXUUKPUSA-UHFFFAOYSA-N
MW429.66 g/mol
LogP8.45
Rot. Bonds13

About N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine

N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine (PubChem CID 139457173) has the molecular formula C26H46F3N and a molecular weight of 429.66 g/mol. Its IUPAC name is N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine
PubChem CID139457173
Molecular FormulaC26H46F3N
Molecular Weight429.66 g/mol
Exact Mass429.36
IUPAC NameN-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine
SMILESC=C(CCC1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1)CNCCCC
InChIInChI=1S/C26H46F3N/c1-3-4-19-30-20-21(2)8-9-23-12-16-25(17-13-23)24-14-10-22(11-15-24)7-5-6-18-26(27,28)29/h22-25,30H,2-20H2,1H3
InChIKeyILCHRJXUUKPUSA-UHFFFAOYSA-N
XLogP8.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine with MolForge

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Related Compounds

4-[4-(2,2-difluoroethenyl)cyclohexyl]-N-propylcyclohexan-1-amine
CID 129035356
N-ethyl-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105162991
N-ethyl-3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163027
3-methyl-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163110
N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163183
3-methyl-N-propyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163202
1-(4,4-difluorocyclohexyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 105163620
N-ethyl-2-methyl-1-[2-(trifluoromethyl)cyclohexyl]prop-2-en-1-amine
CID 105163623
1-(4,4-difluorocyclohexyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105163705
N-ethyl-2-methyl-1-[3-(trifluoromethyl)cyclohexyl]prop-2-en-1-amine
CID 105163782
N,2-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-amine
CID 105163817
1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylidenepentan-1-amine
CID 105163936

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine?
The IUPAC name of N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine (CID 139457173) is N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine.
What is the SMILES notation for N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine?
The canonical SMILES for N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine is C=C(CCC1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1)CNCCCC.
What is the InChIKey of N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine?
The InChIKey is ILCHRJXUUKPUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46F3N/c1-3-4-19-30-20-21(2)8-9-23-12-16-25(17-13-23)24-14-10-22(11-15-24)7-5-6-18-26(27,28)29/h22-25,30H,2-20H2,1H3.
What are the key properties of N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine?
N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine has a molecular weight of 429.66 g/mol, XLogP of 8.45, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylidene-4-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]butan-1-amine is sourced from PubChem (CID 139457173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).