N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine

C14H18ClF2NO — CID 136560538

IUPACN-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine
SMILESCC1CC(NC(c2cccc(Cl)c2)C(F)F)CCO1
InChIInChI=1S/C14H18ClF2NO/c1-9-7-12(5-6-19-9)18-13(14(16)17)10-3-2-4-11(15)8-10/h2-4,8-9,12-14,18H,5-7H2,1H3
InChIKeyYTTQWRQXSWSOMM-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.80
Rot. Bonds4

About N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine

N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine (PubChem CID 136560538) has the molecular formula C14H18ClF2NO and a molecular weight of 289.75 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine
PubChem CID136560538
Molecular FormulaC14H18ClF2NO
Molecular Weight289.75 g/mol
Exact Mass289.10
IUPAC NameN-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine
SMILESCC1CC(NC(c2cccc(Cl)c2)C(F)F)CCO1
InChIInChI=1S/C14H18ClF2NO/c1-9-7-12(5-6-19-9)18-13(14(16)17)10-3-2-4-11(15)8-10/h2-4,8-9,12-14,18H,5-7H2,1H3
InChIKeyYTTQWRQXSWSOMM-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyloxan-4-amine
CID 81376823
N-[1-(2,4-dichlorophenyl)propyl]-2-methyloxan-4-amine
CID 103907260
ethyl 2-[(2-methyloxan-4-yl)amino]-2-phenylacetate
CID 103952268
(2R)-1,2-bis(3-chlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 166838557
3-[1-(3-chlorophenyl)propylamino]cyclohexan-1-ol
CID 43751330
N-[1-(3-chlorophenyl)-2-fluoroethyl]cyclopropanamine
CID 83821384
N-(2-bromo-3-chlorophenyl)-2-methyloxan-4-amine
CID 103478032
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 81366711
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-methyloxan-4-amine
CID 81398024
2-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]oxan-4-amine
CID 103907210
1-(3,4-difluorophenyl)-2-[(2-methyloxan-4-yl)amino]ethanol
CID 103910298
3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol
CID 113346316

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine?
The IUPAC name of N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine (CID 136560538) is N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine is CC1CC(NC(c2cccc(Cl)c2)C(F)F)CCO1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine?
The InChIKey is YTTQWRQXSWSOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO/c1-9-7-12(5-6-19-9)18-13(14(16)17)10-3-2-4-11(15)8-10/h2-4,8-9,12-14,18H,5-7H2,1H3.
What are the key properties of N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine?
N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine has a molecular weight of 289.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2,2-difluoroethyl]-2-methyloxan-4-amine is sourced from PubChem (CID 136560538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).