N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine

C17H24F3N — CID 82932686

IUPACN-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)c(F)c(F)c1)C1CCCCCC1
InChIInChI=1S/C17H24F3N/c1-2-9-21-17(12-7-5-3-4-6-8-12)13-10-14(18)16(20)15(19)11-13/h10-12,17,21H,2-9H2,1H3
InChIKeyLOLBGKVQMCCEHH-UHFFFAOYSA-N
MW299.38 g/mol
LogP5.11
Rot. Bonds5

About N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine

N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine (PubChem CID 82932686) has the molecular formula C17H24F3N and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine
PubChem CID82932686
Molecular FormulaC17H24F3N
Molecular Weight299.38 g/mol
Exact Mass299.19
IUPAC NameN-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)c(F)c(F)c1)C1CCCCCC1
InChIInChI=1S/C17H24F3N/c1-2-9-21-17(12-7-5-3-4-6-8-12)13-10-14(18)16(20)15(19)11-13/h10-12,17,21H,2-9H2,1H3
InChIKeyLOLBGKVQMCCEHH-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[cyclohexyl-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 114981576
N-[2-cyclopentyl-1-(3,4,5-trifluorophenyl)ethyl]propan-1-amine
CID 63417117
N-[cycloheptyl-(4-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 105027607
N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine
CID 114906699
N-[(3-bromo-5-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981193
N-[cyclooctyl-(2,5-difluorophenyl)methyl]propan-1-amine
CID 65018553
N-[cyclohexyl-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106881354
N-[cyclohexyl-(4-ethylphenyl)methyl]propan-1-amine
CID 43496590
N-[cyclooctyl-(4-fluoro-3,5-dimethylphenyl)methyl]ethanamine
CID 65299109
N-[cyclooctyl-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 80609279
N-[cyclobutyl-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496319
N-[cyclohexyl(thiophen-3-yl)methyl]propan-1-amine
CID 60819375

Frequently Asked Questions

What is the IUPAC name of N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine (CID 82932686) is N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(F)c(F)c(F)c1)C1CCCCCC1.
What is the InChIKey of N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine?
The InChIKey is LOLBGKVQMCCEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N/c1-2-9-21-17(12-7-5-3-4-6-8-12)13-10-14(18)16(20)15(19)11-13/h10-12,17,21H,2-9H2,1H3.
What are the key properties of N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine?
N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine has a molecular weight of 299.38 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloheptyl-(3,4,5-trifluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 82932686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).