2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene

C16H11ClF3NO3 — CID 14255807

IUPAC2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
SMILESC=C(C)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3NO3/c1-9(2)12-8-11(4-5-14(12)21(22)23)24-15-6-3-10(7-13(15)17)16(18,19)20/h3-8H,1H2,2H3
InChIKeyDJBLICNFBFIFEA-UHFFFAOYSA-N
MW357.72 g/mol
LogP6.09
Rot. Bonds4

About 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene

2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene (PubChem CID 14255807) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
PubChem CID14255807
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
SMILESC=C(C)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3NO3/c1-9(2)12-8-11(4-5-14(12)21(22)23)24-15-6-3-10(7-13(15)17)16(18,19)20/h3-8H,1H2,2H3
InChIKeyDJBLICNFBFIFEA-UHFFFAOYSA-N
XLogP6.09
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.72
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
CID 173070868
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
2-[(E)-1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethylideneamino]oxyacetic acid
CID 13423497
(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 21279356
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene (CID 14255807) is 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene is C=C(C)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene?
The InChIKey is DJBLICNFBFIFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c1-9(2)12-8-11(4-5-14(12)21(22)23)24-15-6-3-10(7-13(15)17)16(18,19)20/h3-8H,1H2,2H3.
What are the key properties of 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene?
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene has a molecular weight of 357.72 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 14255807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).