N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline

C14H14ClF2NO2S — CID 43699631

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline
SMILESCOc1ccc(OC(F)F)c(NC(C)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H14ClF2NO2S/c1-8(12-5-6-13(15)21-12)18-10-7-9(19-2)3-4-11(10)20-14(16)17/h3-8,14,18H,1-2H3
InChIKeyIPHIVLJEZVCTFY-UHFFFAOYSA-N
MW333.79 g/mol
LogP5.18
Rot. Bonds6

About N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline

N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline (PubChem CID 43699631) has the molecular formula C14H14ClF2NO2S and a molecular weight of 333.79 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline
PubChem CID43699631
Molecular FormulaC14H14ClF2NO2S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline
SMILESCOc1ccc(OC(F)F)c(NC(C)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H14ClF2NO2S/c1-8(12-5-6-13(15)21-12)18-10-7-9(19-2)3-4-11(10)20-14(16)17/h3-8,14,18H,1-2H3
InChIKeyIPHIVLJEZVCTFY-UHFFFAOYSA-N
XLogP5.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.79
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethoxy)-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43699655
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline
CID 43678129
4-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethoxyaniline
CID 43438946
5-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,4-dimethoxyaniline
CID 43438965
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 43438960
2-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)aniline
CID 43699612
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-methoxybenzamide
CID 43735355
2-(difluoromethoxy)-5-methoxy-N-(2-methylpropyl)aniline
CID 43699541
3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline
CID 82858247
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 43692555
N-[1-(4-bromothiophen-2-yl)ethyl]-2,5-dimethoxyaniline
CID 107167769
(1R)-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 81375983

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline (CID 43699631) is N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline is COc1ccc(OC(F)F)c(NC(C)c2ccc(Cl)s2)c1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline?
The InChIKey is IPHIVLJEZVCTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO2S/c1-8(12-5-6-13(15)21-12)18-10-7-9(19-2)3-4-11(10)20-14(16)17/h3-8,14,18H,1-2H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline?
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline has a molecular weight of 333.79 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethoxy)-5-methoxyaniline is sourced from PubChem (CID 43699631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).