(3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine

C12H14ClFN2 — CID 141333018

IUPAC(3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine
SMILESCc1cc([C@]2(C)C=C(N)NC2)c(F)cc1Cl
InChIInChI=1S/C12H14ClFN2/c1-7-3-8(10(14)4-9(7)13)12(2)5-11(15)16-6-12/h3-5,16H,6,15H2,1-2H3/t12-/m1/s1
InChIKeyFECOJEJTJDTYCL-GFCCVEGCSA-N
MW240.71 g/mol
LogP2.45
Rot. Bonds1

About (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine

(3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine (PubChem CID 141333018) has the molecular formula C12H14ClFN2 and a molecular weight of 240.71 g/mol. Its IUPAC name is (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine.

Molecular Properties

Compound Name(3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine
PubChem CID141333018
Molecular FormulaC12H14ClFN2
Molecular Weight240.71 g/mol
Exact Mass240.08
IUPAC Name(3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine
SMILESCc1cc([C@]2(C)C=C(N)NC2)c(F)cc1Cl
InChIInChI=1S/C12H14ClFN2/c1-7-3-8(10(14)4-9(7)13)12(2)5-11(15)16-6-12/h3-5,16H,6,15H2,1-2H3/t12-/m1/s1
InChIKeyFECOJEJTJDTYCL-GFCCVEGCSA-N
XLogP2.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine?
The IUPAC name of (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine (CID 141333018) is (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine.
What is the SMILES notation for (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine?
The canonical SMILES for (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine is Cc1cc([C@]2(C)C=C(N)NC2)c(F)cc1Cl.
What is the InChIKey of (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine?
The InChIKey is FECOJEJTJDTYCL-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14ClFN2/c1-7-3-8(10(14)4-9(7)13)12(2)5-11(15)16-6-12/h3-5,16H,6,15H2,1-2H3/t12-/m1/s1.
What are the key properties of (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine?
(3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine has a molecular weight of 240.71 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-2-fluoro-5-methylphenyl)-3-methyl-1,2-dihydropyrrol-5-amine is sourced from PubChem (CID 141333018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).