N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine

C17H22F3N — CID 65008716

IUPACN-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine
SMILESCCCNCC1(c2cccc(C(F)(F)F)c2)CC2(CC2)C1
InChIInChI=1S/C17H22F3N/c1-2-8-21-12-16(10-15(11-16)6-7-15)13-4-3-5-14(9-13)17(18,19)20/h3-5,9,21H,2,6-8,10-12H2,1H3
InChIKeyYFLFELXCZYSHBJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP4.52
Rot. Bonds5

About N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine

N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine (PubChem CID 65008716) has the molecular formula C17H22F3N and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine
PubChem CID65008716
Molecular FormulaC17H22F3N
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine
SMILESCCCNCC1(c2cccc(C(F)(F)F)c2)CC2(CC2)C1
InChIInChI=1S/C17H22F3N/c1-2-8-21-12-16(10-15(11-16)6-7-15)13-4-3-5-14(9-13)17(18,19)20/h3-5,9,21H,2,6-8,10-12H2,1H3
InChIKeyYFLFELXCZYSHBJ-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[3-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methyl]propan-1-amine
CID 65353510
N-[[5-(3-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008765
N-[[3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]ethanamine
CID 64998074
N-[[5-(2,6-dichlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008495
N-[[5-(3-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]-2-methoxyethanamine
CID 65008662
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008933
N-methyl-1-[3-propyl-1-[3-(trifluoromethyl)phenyl]cyclobutyl]methanamine
CID 65014048
N-[[2-(3-fluorophenyl)spiro[3.5]nonan-2-yl]methyl]ethanamine
CID 65007059
N-[2-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]ethyl]propanamide
CID 71998503
2-amino-2-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pentanamide
CID 119772788
2-(methylamino)-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]acetamide
CID 119805131

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine (CID 65008716) is N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine is CCCNCC1(c2cccc(C(F)(F)F)c2)CC2(CC2)C1.
What is the InChIKey of N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
The InChIKey is YFLFELXCZYSHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N/c1-2-8-21-12-16(10-15(11-16)6-7-15)13-4-3-5-14(9-13)17(18,19)20/h3-5,9,21H,2,6-8,10-12H2,1H3.
What are the key properties of N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine?
N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine has a molecular weight of 297.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 65008716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).