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

C18H31F2N — CID 106656859

IUPACN-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H31F2N/c1-2-14-21-17(15-8-6-4-3-5-7-9-15)16-10-12-18(19,20)13-11-16/h8,16-17,21H,2-7,9-14H2,1H3
InChIKeyMZHOKAJXMDMERW-UHFFFAOYSA-N
MW299.45 g/mol
LogP5.46
Rot. Bonds5

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

N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine (PubChem CID 106656859) has the molecular formula C18H31F2N and a molecular weight of 299.45 g/mol. Its IUPAC name is N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine
PubChem CID106656859
Molecular FormulaC18H31F2N
Molecular Weight299.45 g/mol
Exact Mass299.24
IUPAC NameN-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H31F2N/c1-2-14-21-17(15-8-6-4-3-5-7-9-15)16-10-12-18(19,20)13-11-16/h8,16-17,21H,2-7,9-14H2,1H3
InChIKeyMZHOKAJXMDMERW-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.45
LogP ≤ 55.46
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

N-[cyclohexen-1-yl(oxan-4-yl)methyl]propan-1-amine
CID 55133142
N-[cyclohepten-1-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66477456
N-[cycloocten-1-yl(oxolan-3-yl)methyl]propan-1-amine
CID 106653224
N-[cyclobutyl(cyclohexen-1-yl)methyl]ethanamine
CID 62079771
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64904123
N-[1-(cyclohexen-1-yl)-2-cyclopentylethyl]propan-1-amine
CID 63505316
N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654173
N-[cyclopenten-1-yl-(2-methylcyclopropyl)methyl]propan-1-amine
CID 62079995
1-[cyclohepten-1-yl(propylamino)methyl]-N,N-dimethylcyclohexan-1-amine
CID 106653712
N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654161
1-(cycloocten-1-yl)-2-methyl-N-propylpentan-1-amine
CID 106656618
N-[cycloocten-1-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 106654312

Frequently Asked Questions

What is the IUPAC name of N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine (CID 106656859) is N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine is CCCNC(C1=CCCCCCC1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The InChIKey is MZHOKAJXMDMERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2N/c1-2-14-21-17(15-8-6-4-3-5-7-9-15)16-10-12-18(19,20)13-11-16/h8,16-17,21H,2-7,9-14H2,1H3.
What are the key properties of N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine has a molecular weight of 299.45 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 106656859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).