1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine

C13H16ClF2NO — CID 107476133

IUPAC1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
SMILESCNC(c1cc(F)c(F)cc1Cl)C1CCOC1C
InChIInChI=1S/C13H16ClF2NO/c1-7-8(3-4-18-7)13(17-2)9-5-11(15)12(16)6-10(9)14/h5-8,13,17H,3-4H2,1-2H3
InChIKeyREXHGDSHYFLNSU-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.30
Rot. Bonds3

About 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine

1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine (PubChem CID 107476133) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
PubChem CID107476133
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
SMILESCNC(c1cc(F)c(F)cc1Cl)C1CCOC1C
InChIInChI=1S/C13H16ClF2NO/c1-7-8(3-4-18-7)13(17-2)9-5-11(15)12(16)6-10(9)14/h5-8,13,17H,3-4H2,1-2H3
InChIKeyREXHGDSHYFLNSU-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 81045363
1-(2-chloro-4-methoxyphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 79760034
N-methyl-1-(2-methyloxolan-3-yl)-1-(2,4,6-trifluorophenyl)methanamine
CID 79758753
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 113425485
1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 107476202
1-(3,4-dichlorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 79760213
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 81474158
1-(2-chloro-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylmethanamine
CID 107476284
1-(2-chloro-4-fluoro-5-methylphenyl)-1-cyclopropyl-N-methylmethanamine
CID 81045986
1-(4-chloro-2-fluorophenyl)-1-(2-ethyloxolan-3-yl)-N-methylmethanamine
CID 114104480
N-methyl-1-(2-methyloxolan-3-yl)-1-(2-propan-2-yloxyphenyl)methanamine
CID 105018149
(2-chloro-5-fluorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 105397164

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine (CID 107476133) is 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine is CNC(c1cc(F)c(F)cc1Cl)C1CCOC1C.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine?
The InChIKey is REXHGDSHYFLNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-7-8(3-4-18-7)13(17-2)9-5-11(15)12(16)6-10(9)14/h5-8,13,17H,3-4H2,1-2H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine?
1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine has a molecular weight of 275.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine is sourced from PubChem (CID 107476133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).