N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine

C14H17BrF3NS — CID 79947776

IUPACN-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NS/c1-13(2)5-6-20-8-12(13)19-11-4-3-9(15)7-10(11)14(16,17)18/h3-4,7,12,19H,5-6,8H2,1-2H3
InChIKeyBGXXBCPJNMKOJF-UHFFFAOYSA-N
MW368.26 g/mol
LogP5.41
Rot. Bonds2

About N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine

N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine (PubChem CID 79947776) has the molecular formula C14H17BrF3NS and a molecular weight of 368.26 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
PubChem CID79947776
Molecular FormulaC14H17BrF3NS
Molecular Weight368.26 g/mol
Exact Mass367.02
IUPAC NameN-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NS/c1-13(2)5-6-20-8-12(13)19-11-4-3-9(15)7-10(11)14(16,17)18/h3-4,7,12,19H,5-6,8H2,1-2H3
InChIKeyBGXXBCPJNMKOJF-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.26
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79951099
3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
CID 112633741
4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine
CID 79952289
3-bromo-4-[(4,4-dimethylthian-3-yl)amino]benzenesulfonamide
CID 79948013
N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine
CID 79947859
4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline
CID 65485761
N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 60792387
4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine
CID 79948259
N-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,5-trimethylpiperidin-4-amine
CID 60792541
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986
trans-(1S,2S)-2-[4-bromo-2-(trifluoromethyl)anilino]cyclopentan-1-ol
CID 102733137
2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 60885883

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine (CID 79947776) is N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine is CC1(C)CCSCC1Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine?
The InChIKey is BGXXBCPJNMKOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NS/c1-13(2)5-6-20-8-12(13)19-11-4-3-9(15)7-10(11)14(16,17)18/h3-4,7,12,19H,5-6,8H2,1-2H3.
What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine?
N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine has a molecular weight of 368.26 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79947776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).