(5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole

C19H19ClFN — CID 141082918

IUPAC(5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole
SMILESCCN1CC(c2cc(Cl)ccc2F)=C[C@@]1(C)c1ccccc1
InChIInChI=1S/C19H19ClFN/c1-3-22-13-14(17-11-16(20)9-10-18(17)21)12-19(22,2)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/t19-/m0/s1
InChIKeyFHIJNTLTYXVXDY-IBGZPJMESA-N
MW315.82 g/mol
LogP5.11
Rot. Bonds3

About (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole

(5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole (PubChem CID 141082918) has the molecular formula C19H19ClFN and a molecular weight of 315.82 g/mol. Its IUPAC name is (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole.

Molecular Properties

Compound Name(5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole
PubChem CID141082918
Molecular FormulaC19H19ClFN
Molecular Weight315.82 g/mol
Exact Mass315.12
IUPAC Name(5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole
SMILESCCN1CC(c2cc(Cl)ccc2F)=C[C@@]1(C)c1ccccc1
InChIInChI=1S/C19H19ClFN/c1-3-22-13-14(17-11-16(20)9-10-18(17)21)12-19(22,2)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/t19-/m0/s1
InChIKeyFHIJNTLTYXVXDY-IBGZPJMESA-N
XLogP5.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.82
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 10193971
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337249
(1-(3-chloro-4-fluorophenyl)cyclohexyl)-N,N-dimethylmethanamine
CID 53317168
1-(4-Chlorobenzyl)-4-phenylpiperidine
CID 3780175
4-Benzyl-1-(3-chlorobenzyl)piperidine
CID 785748
4-[6-Chloro-3-(4-fluoro-phenyl)-3H-inden-1-yl]-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 15648962
(R)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337212
(R)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337229
1-[(4-Chlorophenyl)methyl]-4,4-difluoro-3-[2-(2-fluorophenyl)ethyl]piperidine
CID 134145321
1-[(4-Chlorophenyl)methyl]-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidine
CID 134154411
N-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137636624
N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137649161

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole?
The IUPAC name of (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole (CID 141082918) is (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole.
What is the SMILES notation for (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole?
The canonical SMILES for (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole is CCN1CC(c2cc(Cl)ccc2F)=C[C@@]1(C)c1ccccc1.
What is the InChIKey of (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole?
The InChIKey is FHIJNTLTYXVXDY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19ClFN/c1-3-22-13-14(17-11-16(20)9-10-18(17)21)12-19(22,2)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole?
(5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole has a molecular weight of 315.82 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole is sourced from PubChem (CID 141082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).