2-propyl-N-(4,4,4-trifluorobutyl)aniline

C13H18F3N — CID 113326332

IUPAC2-propyl-N-(4,4,4-trifluorobutyl)aniline
SMILESCCCc1ccccc1NCCCC(F)(F)F
InChIInChI=1S/C13H18F3N/c1-2-6-11-7-3-4-8-12(11)17-10-5-9-13(14,15)16/h3-4,7-8,17H,2,5-6,9-10H2,1H3
InChIKeyRYSVRVQDKXNUNM-UHFFFAOYSA-N
MW245.29 g/mol
LogP4.39
Rot. Bonds6

About 2-propyl-N-(4,4,4-trifluorobutyl)aniline

2-propyl-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 113326332) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-propyl-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name2-propyl-N-(4,4,4-trifluorobutyl)aniline
PubChem CID113326332
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name2-propyl-N-(4,4,4-trifluorobutyl)aniline
SMILESCCCc1ccccc1NCCCC(F)(F)F
InChIInChI=1S/C13H18F3N/c1-2-6-11-7-3-4-8-12(11)17-10-5-9-13(14,15)16/h3-4,7-8,17H,2,5-6,9-10H2,1H3
InChIKeyRYSVRVQDKXNUNM-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 54.39
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-(4,4-dimethylpentyl)-2-propylaniline
CID 114209394
N-(2-fluoroethyl)-2-propylaniline
CID 80695673
N-(3-phenylpropyl)-2-propylaniline
CID 43687217
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
2-(2-methoxyethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 102847349
N-methyl-4-(2-propylanilino)butanamide
CID 63891193
methyl 4-(2-propylanilino)butanoate
CID 54963180
2-(2-butylanilino)ethanol
CID 139597188
2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
CID 115513442
2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 113327785
N-[2-(2-propylanilino)ethyl]acetamide
CID 107529290
2-(2-propylanilino)ethanesulfonamide
CID 114384948

Frequently Asked Questions

What is the IUPAC name of 2-propyl-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 2-propyl-N-(4,4,4-trifluorobutyl)aniline (CID 113326332) is 2-propyl-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 2-propyl-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 2-propyl-N-(4,4,4-trifluorobutyl)aniline is CCCc1ccccc1NCCCC(F)(F)F.
What is the InChIKey of 2-propyl-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is RYSVRVQDKXNUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-2-6-11-7-3-4-8-12(11)17-10-5-9-13(14,15)16/h3-4,7-8,17H,2,5-6,9-10H2,1H3.
What are the key properties of 2-propyl-N-(4,4,4-trifluorobutyl)aniline?
2-propyl-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 245.29 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 113326332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).