4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C13H14ClF3N4O3 — CID 52864203

IUPAC4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14ClF3N4O3/c14-9-7-10(11(21(23)24)6-8(9)13(15,16)17)19-2-1-3-20(5-4-19)12(18)22/h6-7H,1-5H2,(H2,18,22)
InChIKeyUCSRJXGUEGASGY-UHFFFAOYSA-N
MW366.73 g/mol
LogP2.86
Rot. Bonds2

About 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 52864203) has the molecular formula C13H14ClF3N4O3 and a molecular weight of 366.73 g/mol. Its IUPAC name is 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID52864203
Molecular FormulaC13H14ClF3N4O3
Molecular Weight366.73 g/mol
Exact Mass366.07
IUPAC Name4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14ClF3N4O3/c14-9-7-10(11(21(23)24)6-8(9)13(15,16)17)19-2-1-3-20(5-4-19)12(18)22/h6-7H,1-5H2,(H2,18,22)
InChIKeyUCSRJXGUEGASGY-UHFFFAOYSA-N
XLogP2.86
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide
CID 100758338
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 26448864
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
1-[[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidin-2-one
CID 133326280
1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 155962557
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 52864203) is 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is UCSRJXGUEGASGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O3/c14-9-7-10(11(21(23)24)6-8(9)13(15,16)17)19-2-1-3-20(5-4-19)12(18)22/h6-7H,1-5H2,(H2,18,22).
What are the key properties of 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 366.73 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 52864203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).