2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol

C19H22F4N4O3 — CID 162118777

IUPAC2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
SMILESCO.Nc1cc(F)c(F)cc1NC1CC1.O=[N+]([O-])c1cc(F)c(F)cc1NC1CC1
InChIInChI=1S/C9H8F2N2O2.C9H10F2N2.CH4O/c10-6-3-8(12-5-1-2-5)9(13(14)15)4-7(6)11;10-6-3-8(12)9(4-7(6)11)13-5-1-2-5;1-2/h3-5,12H,1-2H2;3-5,13H,1-2,12H2;2H,1H3
InChIKeyZHCYRHDVCVLXHA-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.18
Rot. Bonds5

About 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol

2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol (PubChem CID 162118777) has the molecular formula C19H22F4N4O3 and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol.

Molecular Properties

Compound Name2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
PubChem CID162118777
Molecular FormulaC19H22F4N4O3
Molecular Weight430.40 g/mol
Exact Mass430.16
IUPAC Name2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
SMILESCO.Nc1cc(F)c(F)cc1NC1CC1.O=[N+]([O-])c1cc(F)c(F)cc1NC1CC1
InChIInChI=1S/C9H8F2N2O2.C9H10F2N2.CH4O/c10-6-3-8(12-5-1-2-5)9(13(14)15)4-7(6)11;10-6-3-8(12)9(4-7(6)11)13-5-1-2-5;1-2/h3-5,12H,1-2H2;3-5,13H,1-2,12H2;2H,1H3
InChIKeyZHCYRHDVCVLXHA-UHFFFAOYSA-N
XLogP4.18
TPSA113.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
CID 103591889
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322050
N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66100233

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol?
The IUPAC name of 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol (CID 162118777) is 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol.
What is the SMILES notation for 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol?
The canonical SMILES for 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol is CO.Nc1cc(F)c(F)cc1NC1CC1.O=[N+]([O-])c1cc(F)c(F)cc1NC1CC1.
What is the InChIKey of 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol?
The InChIKey is ZHCYRHDVCVLXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2.C9H10F2N2.CH4O/c10-6-3-8(12-5-1-2-5)9(13(14)15)4-7(6)11;10-6-3-8(12)9(4-7(6)11)13-5-1-2-5;1-2/h3-5,12H,1-2H2;3-5,13H,1-2,12H2;2H,1H3.
What are the key properties of 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol?
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol has a molecular weight of 430.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol is sourced from PubChem (CID 162118777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).