4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline

C16H17F2NOS — CID 43673145

IUPAC4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C16H17F2NOS/c1-11(12-3-7-14(20-2)8-4-12)19-13-5-9-15(10-6-13)21-16(17)18/h3-11,16,19H,1-2H3
InChIKeyULBQQPXHQRJABH-UHFFFAOYSA-N
MW309.38 g/mol
LogP5.18
Rot. Bonds6

About 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline

4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline (PubChem CID 43673145) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline
PubChem CID43673145
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C16H17F2NOS/c1-11(12-3-7-14(20-2)8-4-12)19-13-5-9-15(10-6-13)21-16(17)18/h3-11,16,19H,1-2H3
InChIKeyULBQQPXHQRJABH-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-4-methoxyaniline
CID 10379104
4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43103644
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
N-(difluoromethyl)-4-methoxyaniline
CID 118609343
N-methoxy-1-(4-methoxyphenyl)ethanamine
CID 82706779
6-bromo-N-[1-(4-methoxyphenyl)ethyl]pyridin-3-amine
CID 114051592
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43727966
(1S)-1-(4-methoxyphenyl)-N-propan-2-yloxyethanamine
CID 163358815
4-(difluoromethylsulfanyl)-N-(2-methoxy-1-phenylethyl)aniline
CID 103463648
3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
CID 107582000
3-[1-(4-methoxyphenyl)ethylamino]phenol
CID 43206982

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline (CID 43673145) is 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline is COc1ccc(C(C)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline?
The InChIKey is ULBQQPXHQRJABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-11(12-3-7-14(20-2)8-4-12)19-13-5-9-15(10-6-13)21-16(17)18/h3-11,16,19H,1-2H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline?
4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline has a molecular weight of 309.38 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 43673145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).