[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine

C14H19F3N2O — CID 62988072

IUPAC[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine
SMILESCC1CN(c2ccc(CN)c(C(F)(F)F)c2)CCCO1
InChIInChI=1S/C14H19F3N2O/c1-10-9-19(5-2-6-20-10)12-4-3-11(8-18)13(7-12)14(15,16)17/h3-4,7,10H,2,5-6,8-9,18H2,1H3
InChIKeyNZZNLOSDFXBMFV-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.78
Rot. Bonds2

About [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine

[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 62988072) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine
PubChem CID62988072
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine
SMILESCC1CN(c2ccc(CN)c(C(F)(F)F)c2)CCCO1
InChIInChI=1S/C14H19F3N2O/c1-10-9-19(5-2-6-20-10)12-4-3-11(8-18)13(7-12)14(15,16)17/h3-4,7,10H,2,5-6,8-9,18H2,1H3
InChIKeyNZZNLOSDFXBMFV-UHFFFAOYSA-N
XLogP2.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine (CID 62988072) is [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine is CC1CN(c2ccc(CN)c(C(F)(F)F)c2)CCCO1.
What is the InChIKey of [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is NZZNLOSDFXBMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-10-9-19(5-2-6-20-10)12-4-3-11(8-18)13(7-12)14(15,16)17/h3-4,7,10H,2,5-6,8-9,18H2,1H3.
What are the key properties of [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine?
[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 288.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 62988072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).