3-chloro-4-(difluoromethoxy)-N-hexylaniline

C13H18ClF2NO — CID 28877779

IUPAC3-chloro-4-(difluoromethoxy)-N-hexylaniline
SMILESCCCCCCNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H18ClF2NO/c1-2-3-4-5-8-17-10-6-7-12(11(14)9-10)18-13(15)16/h6-7,9,13,17H,2-5,8H2,1H3
InChIKeyAKBAFMBLQFKRFZ-UHFFFAOYSA-N
MW277.74 g/mol
LogP4.93
Rot. Bonds8

About 3-chloro-4-(difluoromethoxy)-N-hexylaniline

3-chloro-4-(difluoromethoxy)-N-hexylaniline (PubChem CID 28877779) has the molecular formula C13H18ClF2NO and a molecular weight of 277.74 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-hexylaniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-hexylaniline
PubChem CID28877779
Molecular FormulaC13H18ClF2NO
Molecular Weight277.74 g/mol
Exact Mass277.10
IUPAC Name3-chloro-4-(difluoromethoxy)-N-hexylaniline
SMILESCCCCCCNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H18ClF2NO/c1-2-3-4-5-8-17-10-6-7-12(11(14)9-10)18-13(15)16/h6-7,9,13,17H,2-5,8H2,1H3
InChIKeyAKBAFMBLQFKRFZ-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 54.93
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'}

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Related Compounds

4-(difluoromethoxy)-3-fluoro-N-octylaniline
CID 63449455
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline
CID 28622690
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine
CID 54806879
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
3-(difluoromethoxy)-N-hexylaniline
CID 43698714
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]hexanamide
CID 103830934
1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 2621244
2-(difluoromethoxy)-N-hexylaniline
CID 28877775
N-decyl-2-(difluoromethoxy)aniline
CID 63489062

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-hexylaniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-hexylaniline (CID 28877779) is 3-chloro-4-(difluoromethoxy)-N-hexylaniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-hexylaniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-hexylaniline is CCCCCCNc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-hexylaniline?
The InChIKey is AKBAFMBLQFKRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO/c1-2-3-4-5-8-17-10-6-7-12(11(14)9-10)18-13(15)16/h6-7,9,13,17H,2-5,8H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-hexylaniline?
3-chloro-4-(difluoromethoxy)-N-hexylaniline has a molecular weight of 277.74 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-hexylaniline is sourced from PubChem (CID 28877779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).