(2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal

C18H17ClF3NO2 — CID 178002967

IUPAC(2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal
SMILESCNc1cc(C(F)(F)F)ccc1[C@](C)(C=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C18H17ClF3NO2/c1-17(10-24,14-7-5-12(19)9-16(14)25-3)13-6-4-11(18(20,21)22)8-15(13)23-2/h4-10,23H,1-3H3/t17-/m0/s1
InChIKeyAZISWVCLOIDNCL-KRWDZBQOSA-N
MW371.79 g/mol
LogP4.91
Rot. Bonds5

About (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal

(2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal (PubChem CID 178002967) has the molecular formula C18H17ClF3NO2 and a molecular weight of 371.79 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal
PubChem CID178002967
Molecular FormulaC18H17ClF3NO2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name(2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal
SMILESCNc1cc(C(F)(F)F)ccc1[C@](C)(C=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C18H17ClF3NO2/c1-17(10-24,14-7-5-12(19)9-16(14)25-3)13-6-4-11(18(20,21)22)8-15(13)23-2/h4-10,23H,1-3H3/t17-/m0/s1
InChIKeyAZISWVCLOIDNCL-KRWDZBQOSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
(4-chloro-2-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970683
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3670999
(E)-N-(5-chloro-2-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 8763385
4-tert-butyl-2-methoxy-1-(trifluoromethyl)benzene
CID 70832667
[2-[(4-chloro-2-methoxybenzoyl)amino]-5-(trifluoromethyl)phenyl] 4-chloro-2-methoxybenzoate
CID 70691202
4-chloro-2-methoxy-N-(trifluoromethyl)aniline
CID 69308875
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
CID 71552865
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
(4-chloro-2-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 115793883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal?
The IUPAC name of (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal (CID 178002967) is (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal is CNc1cc(C(F)(F)F)ccc1[C@](C)(C=O)c1ccc(Cl)cc1OC.
What is the InChIKey of (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal?
The InChIKey is AZISWVCLOIDNCL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClF3NO2/c1-17(10-24,14-7-5-12(19)9-16(14)25-3)13-6-4-11(18(20,21)22)8-15(13)23-2/h4-10,23H,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal?
(2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal has a molecular weight of 371.79 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methoxyphenyl)-2-[2-(methylamino)-4-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 178002967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).