1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine

C14H25F2N — CID 105163388

IUPAC1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2N/c1-4-9-17-13(10-11(2)3)12-5-7-14(15,16)8-6-12/h10,12-13,17H,4-9H2,1-3H3
InChIKeyXTXLIUQPBRHNFK-UHFFFAOYSA-N
MW245.36 g/mol
LogP4.15
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine

1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 105163388) has the molecular formula C14H25F2N and a molecular weight of 245.36 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID105163388
Molecular FormulaC14H25F2N
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2N/c1-4-9-17-13(10-11(2)3)12-5-7-14(15,16)8-6-12/h10,12-13,17H,4-9H2,1-3H3
InChIKeyXTXLIUQPBRHNFK-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
CID 172469915
N-[(E)-1,1,1-trifluorodec-2-en-4-yl]cyclohexanamine
CID 11033637
N-[(E,2S)-3-[(2R)-2-ethyl-5-fluorocyclohexyl]pent-3-en-2-yl]-4-methylcyclohexan-1-amine
CID 68341249
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
2-[5-(Trifluoromethyl)hept-1-en-2-yl]piperidine
CID 70329148
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
N-methyl-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 89073810
(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
CID 90434015
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
6-(4-Fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118448092

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine (CID 105163388) is 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is XTXLIUQPBRHNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N/c1-4-9-17-13(10-11(2)3)12-5-7-14(15,16)8-6-12/h10,12-13,17H,4-9H2,1-3H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine?
1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 245.36 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 105163388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).