2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

C13H16F3N — CID 66045680

IUPAC2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESC=C(CC)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N/c1-3-10(2)8-17-9-11-5-4-6-12(7-11)13(14,15)16/h4-7,17H,2-3,8-9H2,1H3
InChIKeyRYMBKIFSBQYMMY-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.76
Rot. Bonds5

About 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine (PubChem CID 66045680) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
PubChem CID66045680
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESC=C(CC)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N/c1-3-10(2)8-17-9-11-5-4-6-12(7-11)13(14,15)16/h4-7,17H,2-3,8-9H2,1H3
InChIKeyRYMBKIFSBQYMMY-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.76
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

2,2-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 78910480
2-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106451262
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618
N-[(6-methyl-2-pyridinyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 60962305
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
1,1-bis(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol;hydrochloride
CID 138111629
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
N-[(3-bromo-4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 105400992

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine (CID 66045680) is 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine is C=C(CC)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The InChIKey is RYMBKIFSBQYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-3-10(2)8-17-9-11-5-4-6-12(7-11)13(14,15)16/h4-7,17H,2-3,8-9H2,1H3.
What are the key properties of 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine has a molecular weight of 243.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 66045680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).