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

C11H14ClF2NO — CID 67832517

IUPACN-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline
SMILESCOc1ccc(NCCCC(F)(F)Cl)cc1
InChIInChI=1S/C11H14ClF2NO/c1-16-10-5-3-9(4-6-10)15-8-2-7-11(12,13)14/h3-6,15H,2,7-8H2,1H3
InChIKeyJJFRWZBVAMAYQB-UHFFFAOYSA-N
MW249.69 g/mol
LogP3.72
Rot. Bonds6

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

N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline (PubChem CID 67832517) has the molecular formula C11H14ClF2NO and a molecular weight of 249.69 g/mol. Its IUPAC name is N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline.

Molecular Properties

Compound NameN-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline
PubChem CID67832517
Molecular FormulaC11H14ClF2NO
Molecular Weight249.69 g/mol
Exact Mass249.07
IUPAC NameN-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline
SMILESCOc1ccc(NCCCC(F)(F)Cl)cc1
InChIInChI=1S/C11H14ClF2NO/c1-16-10-5-3-9(4-6-10)15-8-2-7-11(12,13)14/h3-6,15H,2,7-8H2,1H3
InChIKeyJJFRWZBVAMAYQB-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methylaniline
CID 67832575
4-methoxy-N-(3-methoxypropyl)aniline
CID 60925973
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 28585897
4-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103087220
4-methoxy-N-[3-[6-[3-(4-methoxyanilino)propoxy]naphthalen-2-yl]oxypropyl]aniline
CID 10096933
4-chloro-N-[3-(4-methoxyphenyl)propyl]aniline
CID 69045313
N-(4-dimethoxysilylbutyl)-4-methoxyaniline
CID 173092192
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63535943
N-(2-ethylsulfonylethyl)-4-methoxyaniline
CID 43807675
N'-(4-methoxyphenyl)-N-(3-methoxypropyl)ethane-1,2-diamine
CID 54805853
6-methoxy-N-(2,2,2-trifluoroethyl)naphthalen-2-amine
CID 115257711
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline?
The IUPAC name of N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline (CID 67832517) is N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline.
What is the SMILES notation for N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline?
The canonical SMILES for N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline is COc1ccc(NCCCC(F)(F)Cl)cc1.
What is the InChIKey of N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline?
The InChIKey is JJFRWZBVAMAYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO/c1-16-10-5-3-9(4-6-10)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-methoxyaniline?
N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline has a molecular weight of 249.69 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-4,4-difluorobutyl)-4-methoxyaniline is sourced from PubChem (CID 67832517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).