1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine

C14H13BrFNS — CID 114061115

IUPAC1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H13BrFNS/c1-17-9-10-5-6-13(8-14(10)15)18-12-4-2-3-11(16)7-12/h2-8,17H,9H2,1H3
InChIKeyKBTAAXHMQSRBRC-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.46
Rot. Bonds4

About 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine

1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine (PubChem CID 114061115) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine
PubChem CID114061115
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H13BrFNS/c1-17-9-10-5-6-13(8-14(10)15)18-12-4-2-3-11(16)7-12/h2-8,17H,9H2,1H3
InChIKeyKBTAAXHMQSRBRC-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-phenylsulfanylphenyl)-N-methylmethanamine
CID 114061063
N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine
CID 114061062
1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114061124
1-(2-chloro-4-phenylsulfanylphenyl)-N-methylmethanamine
CID 114064942
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
1-[6-(3-fluorophenyl)sulfanyl-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80650592
1-(5-fluoro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 63807135
1-(5-fluoro-2-naphthalen-2-ylsulfanylphenyl)-N-methylmethanamine
CID 63808898
4-(3-fluorophenyl)sulfanylphenol
CID 91875611
1-[2-(3,4-dimethylphenyl)sulfanyl-5-fluorophenyl]-N-methylmethanamine
CID 63804444
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline
CID 102770073
1-(4-bromo-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 63805212

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine (CID 114061115) is 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine is CNCc1ccc(Sc2cccc(F)c2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine?
The InChIKey is KBTAAXHMQSRBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-17-9-10-5-6-13(8-14(10)15)18-12-4-2-3-11(16)7-12/h2-8,17H,9H2,1H3.
What are the key properties of 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine?
1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine has a molecular weight of 326.23 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine is sourced from PubChem (CID 114061115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).