N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine

C16H13ClF4N2O — CID 123880239

IUPACN-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine
SMILESC=Cc1c(C(CF)c2c(OC(F)F)ccc(F)c2Cl)c[nH]c1N=C
InChIInChI=1S/C16H13ClF4N2O/c1-3-8-10(7-23-15(8)22-2)9(6-18)13-12(24-16(20)21)5-4-11(19)14(13)17/h3-5,7,9,16,23H,1-2,6H2
InChIKeyGXTRLQRACZBDLT-UHFFFAOYSA-N
MW360.74 g/mol
LogP5.49
Rot. Bonds7

About N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine

N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine (PubChem CID 123880239) has the molecular formula C16H13ClF4N2O and a molecular weight of 360.74 g/mol. Its IUPAC name is N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine
PubChem CID123880239
Molecular FormulaC16H13ClF4N2O
Molecular Weight360.74 g/mol
Exact Mass360.07
IUPAC NameN-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine
SMILESC=Cc1c(C(CF)c2c(OC(F)F)ccc(F)c2Cl)c[nH]c1N=C
InChIInChI=1S/C16H13ClF4N2O/c1-3-8-10(7-23-15(8)22-2)9(6-18)13-12(24-16(20)21)5-4-11(19)14(13)17/h3-5,7,9,16,23H,1-2,6H2
InChIKeyGXTRLQRACZBDLT-UHFFFAOYSA-N
XLogP5.49
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.74
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-5-(2-piperazin-1-yl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71467537
4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
CID 158032986
5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 71042874
N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine
CID 143713342
[6-(difluoromethoxy)-2,3-difluorophenyl]methanamine
CID 130837574
1-(difluoromethoxy)-2-ethyl-3,4-difluorobenzene
CID 131093585
[4-chloro-2-(difluoromethoxy)phenyl]methylidenehydrazine
CID 168529149
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol
CID 115631731
[3-(difluoromethoxy)-2,6-difluorophenyl]methanamine
CID 130934033
2,3-dichloro-6-(difluoromethoxy)benzaldehyde
CID 121228172
5-chloro-2-(difluoromethoxy)benzenethiol
CID 130775302
(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid
CID 131460711

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine?
The IUPAC name of N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine (CID 123880239) is N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine.
What is the SMILES notation for N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine?
The canonical SMILES for N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine is C=Cc1c(C(CF)c2c(OC(F)F)ccc(F)c2Cl)c[nH]c1N=C.
What is the InChIKey of N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine?
The InChIKey is GXTRLQRACZBDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O/c1-3-8-10(7-23-15(8)22-2)9(6-18)13-12(24-16(20)21)5-4-11(19)14(13)17/h3-5,7,9,16,23H,1-2,6H2.
What are the key properties of N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine?
N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine has a molecular weight of 360.74 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-3-ethenyl-1H-pyrrol-2-yl]methanimine is sourced from PubChem (CID 123880239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).