2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline

C16H16ClF2NO — CID 107631068

IUPAC2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline
SMILESCc1ccc(Cl)c(NC(C)c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C16H16ClF2NO/c1-10-6-7-14(17)15(8-10)20-11(2)12-4-3-5-13(9-12)21-16(18)19/h3-9,11,16,20H,1-2H3
InChIKeyRWWKMTYFLZMFOZ-UHFFFAOYSA-N
MW311.76 g/mol
LogP5.42
Rot. Bonds5

About 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline

2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline (PubChem CID 107631068) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline
PubChem CID107631068
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline
SMILESCc1ccc(Cl)c(NC(C)c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C16H16ClF2NO/c1-10-6-7-14(17)15(8-10)20-11(2)12-4-3-5-13(9-12)21-16(18)19/h3-9,11,16,20H,1-2H3
InChIKeyRWWKMTYFLZMFOZ-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.76
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-N-[1-(3-methoxyphenyl)ethyl]-5-methylaniline
CID 43122780
5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline
CID 43555248
3-[1-(2-chloro-5-methylanilino)ethyl]benzenesulfonamide
CID 103936671
N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline
CID 107630912
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,5-dimethylbenzamide
CID 42961731
2-chloro-N-[1-(4-iodophenyl)ethyl]-5-methylaniline
CID 107631198
4-[1-(2-chloro-5-methylanilino)ethyl]phenol
CID 107631148
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482
2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline
CID 43780658
N-[1-(5-chlorothiophen-3-yl)ethyl]-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 102976414
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(4-methylphenyl)acetamide
CID 120667280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline?
The IUPAC name of 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline (CID 107631068) is 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline.
What is the SMILES notation for 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline?
The canonical SMILES for 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline is Cc1ccc(Cl)c(NC(C)c2cccc(OC(F)F)c2)c1.
What is the InChIKey of 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline?
The InChIKey is RWWKMTYFLZMFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-10-6-7-14(17)15(8-10)20-11(2)12-4-3-5-13(9-12)21-16(18)19/h3-9,11,16,20H,1-2H3.
What are the key properties of 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline?
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline has a molecular weight of 311.76 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline is sourced from PubChem (CID 107631068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).