cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine

C15H21F2N3O3 — CID 100638219

IUPACcis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
SMILESCN(C)[C@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])c(OC(F)F)c2)C1
InChIInChI=1S/C15H21F2N3O3/c1-19(2)12-5-3-4-10(8-12)18-11-6-7-13(20(21)22)14(9-11)23-15(16)17/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3/t10-,12+/m1/s1
InChIKeyPZRJBNPIGKRFAE-PWSUYJOCSA-N
MW329.35 g/mol
LogP3.48
Rot. Bonds6

About cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine

cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine (PubChem CID 100638219) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
PubChem CID100638219
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Namecis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
SMILESCN(C)[C@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])c(OC(F)F)c2)C1
InChIInChI=1S/C15H21F2N3O3/c1-19(2)12-5-3-4-10(8-12)18-11-6-7-13(20(21)22)14(9-11)23-15(16)17/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3/t10-,12+/m1/s1
InChIKeyPZRJBNPIGKRFAE-PWSUYJOCSA-N
XLogP3.48
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039
N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
CID 133330169
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448438
3-chloro-N-(3-cyclopropylcyclohexyl)-4-(difluoromethoxy)aniline
CID 64594247
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine (CID 100638219) is cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine is CN(C)[C@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])c(OC(F)F)c2)C1.
What is the InChIKey of cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The InChIKey is PZRJBNPIGKRFAE-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-19(2)12-5-3-4-10(8-12)18-11-6-7-13(20(21)22)14(9-11)23-15(16)17/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine?
cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine has a molecular weight of 329.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine is sourced from PubChem (CID 100638219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).