N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine

C14H20F3N — CID 3040641

IUPACN-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine
SMILESCCCCNC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N/c1-3-4-8-18-11(2)9-12-6-5-7-13(10-12)14(15,16)17/h5-7,10-11,18H,3-4,8-9H2,1-2H3
InChIKeyVCYPVYLZISLFHR-UHFFFAOYSA-N
MW259.31 g/mol
LogP4.03
Rot. Bonds6

About N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine

N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine (PubChem CID 3040641) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine
PubChem CID3040641
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC NameN-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine
SMILESCCCCNC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N/c1-3-4-8-18-11(2)9-12-6-5-7-13(10-12)14(15,16)17/h5-7,10-11,18H,3-4,8-9H2,1-2H3
InChIKeyVCYPVYLZISLFHR-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine?
The IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine (CID 3040641) is N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine.
What is the SMILES notation for N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine?
The canonical SMILES for N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine is CCCCNC(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine?
The InChIKey is VCYPVYLZISLFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N/c1-3-4-8-18-11(2)9-12-6-5-7-13(10-12)14(15,16)17/h5-7,10-11,18H,3-4,8-9H2,1-2H3.
What are the key properties of N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine?
N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine has a molecular weight of 259.31 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butan-1-amine is sourced from PubChem (CID 3040641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).