2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline

C11H14ClF3N2 — CID 115520154

IUPAC2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
SMILESNc1ccc(CNCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H14ClF3N2/c12-9-6-8(2-3-10(9)16)7-17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5,7,16H2
InChIKeyKEDPRQLZDVZGPR-UHFFFAOYSA-N
MW266.69 g/mol
LogP3.35
Rot. Bonds5

About 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline

2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline (PubChem CID 115520154) has the molecular formula C11H14ClF3N2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
PubChem CID115520154
Molecular FormulaC11H14ClF3N2
Molecular Weight266.69 g/mol
Exact Mass266.08
IUPAC Name2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
SMILESNc1ccc(CNCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H14ClF3N2/c12-9-6-8(2-3-10(9)16)7-17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5,7,16H2
InChIKeyKEDPRQLZDVZGPR-UHFFFAOYSA-N
XLogP3.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 115520310
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327736
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
CID 113326981
3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327738
N-[(3,5-dichlorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491413
3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520249
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037114
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248
N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 79039488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline?
The IUPAC name of 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline (CID 115520154) is 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline.
What is the SMILES notation for 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline?
The canonical SMILES for 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline is Nc1ccc(CNCCCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline?
The InChIKey is KEDPRQLZDVZGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2/c12-9-6-8(2-3-10(9)16)7-17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5,7,16H2.
What are the key properties of 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline?
2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline has a molecular weight of 266.69 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline is sourced from PubChem (CID 115520154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).