N-(4-chloro-4,4-difluorobutyl)-4-methylaniline

C11H14ClF2N — CID 67832575

IUPACN-(4-chloro-4,4-difluorobutyl)-4-methylaniline
SMILESCc1ccc(NCCCC(F)(F)Cl)cc1
InChIInChI=1S/C11H14ClF2N/c1-9-3-5-10(6-4-9)15-8-2-7-11(12,13)14/h3-6,15H,2,7-8H2,1H3
InChIKeyRQXBRZIRABBXIT-UHFFFAOYSA-N
MW233.69 g/mol
LogP4.02
Rot. Bonds5

About N-(4-chloro-4,4-difluorobutyl)-4-methylaniline

N-(4-chloro-4,4-difluorobutyl)-4-methylaniline (PubChem CID 67832575) has the molecular formula C11H14ClF2N and a molecular weight of 233.69 g/mol. Its IUPAC name is N-(4-chloro-4,4-difluorobutyl)-4-methylaniline.

Molecular Properties

Compound NameN-(4-chloro-4,4-difluorobutyl)-4-methylaniline
PubChem CID67832575
Molecular FormulaC11H14ClF2N
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC NameN-(4-chloro-4,4-difluorobutyl)-4-methylaniline
SMILESCc1ccc(NCCCC(F)(F)Cl)cc1
InChIInChI=1S/C11H14ClF2N/c1-9-3-5-10(6-4-9)15-8-2-7-11(12,13)14/h3-6,15H,2,7-8H2,1H3
InChIKeyRQXBRZIRABBXIT-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline
CID 67832517
4-methyl-N-octylaniline
CID 11816856
2-(4-methylanilino)ethanethiol
CID 13460852
dichloro(difluoro)methane;1,4-xylene
CID 161479390
N-(4,4-dimethylpentyl)-4-fluoroaniline
CID 69410381
2,2-dimethyl-N-[3-(4-methylanilino)propyl]propanamide
CID 10634314
N-(3-ethoxypropyl)-4-methylaniline
CID 65176643
4-phenyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513665
5-(4-methylanilino)pentanal
CID 89217806
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492510
N-(2,2-dimethylpropyl)-4-methylaniline
CID 20674504
4-(4-methylanilino)butane-1-sulfinic acid
CID 143223899

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-4,4-difluorobutyl)-4-methylaniline?
The IUPAC name of N-(4-chloro-4,4-difluorobutyl)-4-methylaniline (CID 67832575) is N-(4-chloro-4,4-difluorobutyl)-4-methylaniline.
What is the SMILES notation for N-(4-chloro-4,4-difluorobutyl)-4-methylaniline?
The canonical SMILES for N-(4-chloro-4,4-difluorobutyl)-4-methylaniline is Cc1ccc(NCCCC(F)(F)Cl)cc1.
What is the InChIKey of N-(4-chloro-4,4-difluorobutyl)-4-methylaniline?
The InChIKey is RQXBRZIRABBXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2N/c1-9-3-5-10(6-4-9)15-8-2-7-11(12,13)14/h3-6,15H,2,7-8H2,1H3.
What are the key properties of N-(4-chloro-4,4-difluorobutyl)-4-methylaniline?
N-(4-chloro-4,4-difluorobutyl)-4-methylaniline has a molecular weight of 233.69 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-4,4-difluorobutyl)-4-methylaniline is sourced from PubChem (CID 67832575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).