N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine

C16H27F2N — CID 106657491

IUPACN-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H27F2N/c1-2-12-19-15(13-6-4-3-5-7-13)14-8-10-16(17,18)11-9-14/h6,14-15,19H,2-5,7-12H2,1H3
InChIKeyOSNCEUUIBAABQA-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.68
Rot. Bonds5

About N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine

N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine (PubChem CID 106657491) has the molecular formula C16H27F2N and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine
PubChem CID106657491
Molecular FormulaC16H27F2N
Molecular Weight271.39 g/mol
Exact Mass271.21
IUPAC NameN-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H27F2N/c1-2-12-19-15(13-6-4-3-5-7-13)14-8-10-16(17,18)11-9-14/h6,14-15,19H,2-5,7-12H2,1H3
InChIKeyOSNCEUUIBAABQA-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.68
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
(2R)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 68112155
1-[1-[(5R)-2,5-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]heptyl]piperazine
CID 68330524
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
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
2-N-[(4Z,6E)-6-fluoro-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-methyl-2-methylidenenona-4,6,8-trienyl]cyclohexane-1,2-diamine
CID 90126499
(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

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine (CID 106657491) is N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine is CCCNC(C1=CCCCC1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The InChIKey is OSNCEUUIBAABQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N/c1-2-12-19-15(13-6-4-3-5-7-13)14-8-10-16(17,18)11-9-14/h6,14-15,19H,2-5,7-12H2,1H3.
What are the key properties of N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine has a molecular weight of 271.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexen-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 106657491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).