1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine

C9H11ClFNS — CID 116830314

IUPAC1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine
SMILESCSCC(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFNS/c1-13-5-9(12)6-2-3-8(11)7(10)4-6/h2-4,9H,5,12H2,1H3
InChIKeyUXVRHSHZOIBGSJ-UHFFFAOYSA-N
MW219.71 g/mol
LogP2.84
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine

1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine (PubChem CID 116830314) has the molecular formula C9H11ClFNS and a molecular weight of 219.71 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine
PubChem CID116830314
Molecular FormulaC9H11ClFNS
Molecular Weight219.71 g/mol
Exact Mass219.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine
SMILESCSCC(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFNS/c1-13-5-9(12)6-2-3-8(11)7(10)4-6/h2-4,9H,5,12H2,1H3
InChIKeyUXVRHSHZOIBGSJ-UHFFFAOYSA-N
XLogP2.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183
1-(3-chloro-4-fluorophenyl)pentane-1,4-diamine
CID 116934362
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
(1S)-1-(3-chloro-4-fluorophenyl)-2-propan-2-yloxyethanamine
CID 118021269
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
3-amino-3-(3-chloro-4-fluorophenyl)propan-1-ol
CID 64814499
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995842
1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine
CID 63093128
1-(5-chloro-2-fluorophenyl)-2-methylsulfanylethanamine
CID 116830315
(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol
CID 171220953
1-(3-chloro-4-fluorophenyl)-3-propan-2-yloxypropan-1-amine
CID 114993091
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine (CID 116830314) is 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine is CSCC(N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine?
The InChIKey is UXVRHSHZOIBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNS/c1-13-5-9(12)6-2-3-8(11)7(10)4-6/h2-4,9H,5,12H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine?
1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine has a molecular weight of 219.71 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine is sourced from PubChem (CID 116830314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).