4-[3-(4,4,4-trifluorobutylamino)propyl]aniline

C13H19F3N2 — CID 113327688

IUPAC4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
SMILESNc1ccc(CCCNCCCC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c14-13(15,16)8-2-10-18-9-1-3-11-4-6-12(17)7-5-11/h4-7,18H,1-3,8-10,17H2
InChIKeySQJCRBOFPPOBDI-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.13
Rot. Bonds7

About 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline

4-[3-(4,4,4-trifluorobutylamino)propyl]aniline (PubChem CID 113327688) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline.

Molecular Properties

Compound Name4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
PubChem CID113327688
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
SMILESNc1ccc(CCCNCCCC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c14-13(15,16)8-2-10-18-9-1-3-11-4-6-12(17)7-5-11/h4-7,18H,1-3,8-10,17H2
InChIKeySQJCRBOFPPOBDI-UHFFFAOYSA-N
XLogP3.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(7-methyloctylamino)propyl]aniline
CID 107815674
4-N-[3-[4-(trifluoromethyl)phenyl]propyl]benzene-1,4-diamine
CID 170212771
4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline
CID 139935965
4-[3-(cyclopropylmethylamino)propyl]aniline
CID 115341816
4-[3-(2,2,3-trimethylbutylamino)propyl]aniline
CID 114100569
4-[3-[3-(4-hydroxyphenyl)propylamino]propyl]phenol
CID 101010463
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
3-(4-aminophenyl)-N-(3,3,3-trifluoropropyl)propanamide
CID 63228293
4-[3-[(5-methylthiophen-2-yl)methylamino]propyl]aniline
CID 113290666
2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520154
4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520237
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline?
The IUPAC name of 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline (CID 113327688) is 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline.
What is the SMILES notation for 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline?
The canonical SMILES for 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline is Nc1ccc(CCCNCCCC(F)(F)F)cc1.
What is the InChIKey of 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline?
The InChIKey is SQJCRBOFPPOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c14-13(15,16)8-2-10-18-9-1-3-11-4-6-12(17)7-5-11/h4-7,18H,1-3,8-10,17H2.
What are the key properties of 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline?
4-[3-(4,4,4-trifluorobutylamino)propyl]aniline has a molecular weight of 260.30 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4,4-trifluorobutylamino)propyl]aniline is sourced from PubChem (CID 113327688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).