1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde

C17H13ClF3N5O4 — CID 174495048

IUPAC1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
SMILESCc1cc(CN2N=NN(c3ccc(OC(F)(F)F)c(Cl)c3)C2C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClF3N5O4/c1-10-6-11(2-4-14(10)26(28)29)8-24-16(9-27)25(23-22-24)12-3-5-15(13(18)7-12)30-17(19,20)21/h2-7,9,16H,8H2,1H3
InChIKeyKAXGMFPIUZWSTC-UHFFFAOYSA-N
MW443.77 g/mol
LogP4.58
Rot. Bonds6

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde

1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde (PubChem CID 174495048) has the molecular formula C17H13ClF3N5O4 and a molecular weight of 443.77 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
PubChem CID174495048
Molecular FormulaC17H13ClF3N5O4
Molecular Weight443.77 g/mol
Exact Mass443.06
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
SMILESCc1cc(CN2N=NN(c3ccc(OC(F)(F)F)c(Cl)c3)C2C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClF3N5O4/c1-10-6-11(2-4-14(10)26(28)29)8-24-16(9-27)25(23-22-24)12-3-5-15(13(18)7-12)30-17(19,20)21/h2-7,9,16H,8H2,1H3
InChIKeyKAXGMFPIUZWSTC-UHFFFAOYSA-N
XLogP4.58
TPSA100.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.77
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
CID 174495028
2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 118799998
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene
CID 134629875
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 67178203
(6S,7S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-7-ethyl-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 53327479
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
CID 118813236
[1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate
CID 174634597
1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole
CID 86617139
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde (CID 174495048) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde is Cc1cc(CN2N=NN(c3ccc(OC(F)(F)F)c(Cl)c3)C2C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde?
The InChIKey is KAXGMFPIUZWSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O4/c1-10-6-11(2-4-14(10)26(28)29)8-24-16(9-27)25(23-22-24)12-3-5-15(13(18)7-12)30-17(19,20)21/h2-7,9,16H,8H2,1H3.
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde?
1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde has a molecular weight of 443.77 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde is sourced from PubChem (CID 174495048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).