N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine

C10H10ClF3N2O2 — CID 60733726

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)CC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2/c1-15(6-10(12,13)14)5-7-4-8(16(17)18)2-3-9(7)11/h2-4H,5-6H2,1H3
InChIKeyFAQBTCKUMCCIJZ-UHFFFAOYSA-N
MW282.65 g/mol
LogP3.24
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 60733726) has the molecular formula C10H10ClF3N2O2 and a molecular weight of 282.65 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID60733726
Molecular FormulaC10H10ClF3N2O2
Molecular Weight282.65 g/mol
Exact Mass282.04
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)CC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2/c1-15(6-10(12,13)14)5-7-4-8(16(17)18)2-3-9(7)11/h2-4H,5-6H2,1H3
InChIKeyFAQBTCKUMCCIJZ-UHFFFAOYSA-N
XLogP3.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 53.24
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

N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene
CID 102722054
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929870
1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
CID 47281195
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24682270

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine (CID 60733726) is N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine is CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC(F)(F)F.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is FAQBTCKUMCCIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2/c1-15(6-10(12,13)14)5-7-4-8(16(17)18)2-3-9(7)11/h2-4H,5-6H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 282.65 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 60733726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).