N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline

C14H20F3NS — CID 63944729

IUPACN-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline
SMILESCCCCC(CC)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NS/c1-3-5-6-11(4-2)18-12-7-9-13(10-8-12)19-14(15,16)17/h7-11,18H,3-6H2,1-2H3
InChIKeyDKDOWLNGBQTQBP-UHFFFAOYSA-N
MW291.38 g/mol
LogP5.68
Rot. Bonds7

About N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline

N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline (PubChem CID 63944729) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline
PubChem CID63944729
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC NameN-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline
SMILESCCCCC(CC)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NS/c1-3-5-6-11(4-2)18-12-7-9-13(10-8-12)19-14(15,16)17/h7-11,18H,3-6H2,1-2H3
InChIKeyDKDOWLNGBQTQBP-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-heptan-3-yl-4-(trifluoromethyl)aniline
CID 63947289
N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 63944718
4-fluoro-N-octan-3-ylaniline
CID 150524995
N-(1-ethylsulfonylpropan-2-yl)-4-(trifluoromethylsulfanyl)aniline
CID 115929075
N-[4-(heptan-3-ylamino)phenyl]ethanesulfonamide
CID 63945935
3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
CID 63894731
2-[4-(heptan-3-ylamino)phenyl]acetonitrile
CID 63944926
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
3-fluoro-N-heptan-3-yl-4-methylaniline
CID 63944501
N-undecan-3-ylaniline
CID 171755615
N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline
CID 88842040
(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
CID 171268865

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline (CID 63944729) is N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline is CCCCC(CC)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is DKDOWLNGBQTQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-3-5-6-11(4-2)18-12-7-9-13(10-8-12)19-14(15,16)17/h7-11,18H,3-6H2,1-2H3.
What are the key properties of N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline?
N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 291.38 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 63944729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).