4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline

C10H10ClF4N — CID 115513611

IUPAC4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
SMILESFc1cc(NCCCC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H10ClF4N/c11-8-3-2-7(6-9(8)12)16-5-1-4-10(13,14)15/h2-3,6,16H,1,4-5H2
InChIKeyQYMZXSZIAVZIJF-UHFFFAOYSA-N
MW255.64 g/mol
LogP4.23
Rot. Bonds4

About 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline

4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 115513611) has the molecular formula C10H10ClF4N and a molecular weight of 255.64 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
PubChem CID115513611
Molecular FormulaC10H10ClF4N
Molecular Weight255.64 g/mol
Exact Mass255.04
IUPAC Name4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
SMILESFc1cc(NCCCC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H10ClF4N/c11-8-3-2-7(6-9(8)12)16-5-1-4-10(13,14)15/h2-3,6,16H,1,4-5H2
InChIKeyQYMZXSZIAVZIJF-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 54.23
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

4-chloro-3-fluoro-N-(2-fluoroethyl)aniline
CID 80695979
4-chloro-3-fluoro-N-pent-4-ynylaniline
CID 115872006
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
3,5-difluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513493
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
CID 82727729
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)aniline
CID 113326312
4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline
CID 115882008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline (CID 115513611) is 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline is Fc1cc(NCCCC(F)(F)F)ccc1Cl.
What is the InChIKey of 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is QYMZXSZIAVZIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF4N/c11-8-3-2-7(6-9(8)12)16-5-1-4-10(13,14)15/h2-3,6,16H,1,4-5H2.
What are the key properties of 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline?
4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 255.64 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 115513611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).