1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine

C14H19ClFNO — CID 103041096

IUPAC1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C14H19ClFNO/c1-17-10-14(4-6-18-7-5-14)9-11-2-3-13(16)12(15)8-11/h2-3,8,17H,4-7,9-10H2,1H3
InChIKeyJGVIOBMFEQGAKY-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.04
Rot. Bonds4

About 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine

1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine (PubChem CID 103041096) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
PubChem CID103041096
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C14H19ClFNO/c1-17-10-14(4-6-18-7-5-14)9-11-2-3-13(16)12(15)8-11/h2-3,8,17H,4-7,9-10H2,1H3
InChIKeyJGVIOBMFEQGAKY-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine (CID 103041096) is 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine is CNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The InChIKey is JGVIOBMFEQGAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-17-10-14(4-6-18-7-5-14)9-11-2-3-13(16)12(15)8-11/h2-3,8,17H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine?
1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine has a molecular weight of 271.76 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine is sourced from PubChem (CID 103041096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).