N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine

C18H27F2N — CID 104989068

IUPACN-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1F)C1CC(C)CC(C)C1
InChIInChI=1S/C18H27F2N/c1-4-8-21-18(14-10-12(2)9-13(3)11-14)15-6-5-7-16(19)17(15)20/h5-7,12-14,18,21H,4,8-11H2,1-3H3
InChIKeyWODHFYAHIFOOBD-UHFFFAOYSA-N
MW295.42 g/mol
LogP5.08
Rot. Bonds5

About N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine

N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine (PubChem CID 104989068) has the molecular formula C18H27F2N and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
PubChem CID104989068
Molecular FormulaC18H27F2N
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1F)C1CC(C)CC(C)C1
InChIInChI=1S/C18H27F2N/c1-4-8-21-18(14-10-12(2)9-13(3)11-14)15-6-5-7-16(19)17(15)20/h5-7,12-14,18,21H,4,8-11H2,1-3H3
InChIKeyWODHFYAHIFOOBD-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,5-dimethylcyclohexyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 104988970
N-[(2,3-difluorophenyl)-(2-methylcyclopentyl)methyl]propan-1-amine
CID 107188961
N-[(3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]propan-1-amine
CID 64715701
N-[bis(2,3-difluorophenyl)methyl]propan-1-amine
CID 115862083
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(5-bromo-2-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
CID 104988636
N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 106648226
N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 104988770
N-[(3-ethylcyclopentyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 65410648
N-[(3-ethylcyclopentyl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 82791518
1-(2,3-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 115862073
2-(2,3-difluorophenyl)-N-propylhexan-3-amine
CID 114059600

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine (CID 104989068) is N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1cccc(F)c1F)C1CC(C)CC(C)C1.
What is the InChIKey of N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is WODHFYAHIFOOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N/c1-4-8-21-18(14-10-12(2)9-13(3)11-14)15-6-5-7-16(19)17(15)20/h5-7,12-14,18,21H,4,8-11H2,1-3H3.
What are the key properties of N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine?
N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 104989068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).