N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine

C14H21BrFNS — CID 114115595

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ccc(F)c(Br)c1)SC
InChIInChI=1S/C14H21BrFNS/c1-4-14(5-2,18-3)10-17-9-11-6-7-13(16)12(15)8-11/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyZDQDUNXVOXDKKW-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.60
Rot. Bonds7

About N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (PubChem CID 114115595) has the molecular formula C14H21BrFNS and a molecular weight of 334.30 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
PubChem CID114115595
Molecular FormulaC14H21BrFNS
Molecular Weight334.30 g/mol
Exact Mass333.06
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ccc(F)c(Br)c1)SC
InChIInChI=1S/C14H21BrFNS/c1-4-14(5-2,18-3)10-17-9-11-6-7-13(16)12(15)8-11/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyZDQDUNXVOXDKKW-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702096
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
2-ethyl-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702080
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 114148969
N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702143
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604418
N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 113243609
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
CID 115686344

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (CID 114115595) is N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is CCC(CC)(CNCc1ccc(F)c(Br)c1)SC.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The InChIKey is ZDQDUNXVOXDKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNS/c1-4-14(5-2,18-3)10-17-9-11-6-7-13(16)12(15)8-11/h6-8,17H,4-5,9-10H2,1-3H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine has a molecular weight of 334.30 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is sourced from PubChem (CID 114115595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).