N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline

C12H18FNS — CID 20785813

IUPACN-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline
SMILESCSc1ccc(NCC(C)(C)C)cc1F
InChIInChI=1S/C12H18FNS/c1-12(2,3)8-14-9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3
InChIKeyFBRJVCKWQWFRCU-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.01
Rot. Bonds3

About N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline

N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline (PubChem CID 20785813) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline
PubChem CID20785813
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC NameN-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline
SMILESCSc1ccc(NCC(C)(C)C)cc1F
InChIInChI=1S/C12H18FNS/c1-12(2,3)8-14-9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3
InChIKeyFBRJVCKWQWFRCU-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Methyl-2-(methylsulfanyl)aniline
CID 12707653
1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
4-(Methylamino)phenyl thiocyanate hydrochloride
CID 2921744
N-benzyl-4-(trifluoromethylsulfanyl)aniline
CID 43230121
N-methyl-4-thiocyanatoaniline
CID 686389
N-Methyl-4-(phenylsulfanyl)aniline
CID 12379734
Benzenamine, N,N-dimethyl-4-(methylthio)-
CID 137574
Ethanethiol, 2-(p-fluoroanilino)-
CID 258542
4-methanesulfonyl-N-(propan-2-yl)aniline
CID 28453403
1-(4-Difluoromethylsulfanyl-phenyl)-3-(1,2,2-trimethyl-propyl)-thiourea
CID 5062393
N-ethyl-2-fluoro-4-methanesulfonylaniline
CID 91476749
4-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 1133846

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline?
The IUPAC name of N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline (CID 20785813) is N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline is CSc1ccc(NCC(C)(C)C)cc1F.
What is the InChIKey of N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline?
The InChIKey is FBRJVCKWQWFRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-12(2,3)8-14-9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline?
N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline has a molecular weight of 227.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline is sourced from PubChem (CID 20785813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).