N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine

C17H21ClF3NO — CID 178007200

IUPACN-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine
SMILESCC/C=C/c1c(NC2CCCCO2)cc(C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C17H21ClF3NO/c1-3-4-7-12-14(22-15-8-5-6-9-23-15)10-13(17(19,20)21)11(2)16(12)18/h4,7,10,15,22H,3,5-6,8-9H2,1-2H3/b7-4+
InChIKeyCDGAMZMMSTYDEZ-QPJJXVBHSA-N
MW347.81 g/mol
LogP6.03
Rot. Bonds4

About N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine

N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine (PubChem CID 178007200) has the molecular formula C17H21ClF3NO and a molecular weight of 347.81 g/mol. Its IUPAC name is N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine
PubChem CID178007200
Molecular FormulaC17H21ClF3NO
Molecular Weight347.81 g/mol
Exact Mass347.13
IUPAC NameN-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine
SMILESCC/C=C/c1c(NC2CCCCO2)cc(C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C17H21ClF3NO/c1-3-4-7-12-14(22-15-8-5-6-9-23-15)10-13(17(19,20)21)11(2)16(12)18/h4,7,10,15,22H,3,5-6,8-9H2,1-2H3/b7-4+
InChIKeyCDGAMZMMSTYDEZ-QPJJXVBHSA-N
XLogP6.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.81
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine?
The IUPAC name of N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine (CID 178007200) is N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine.
What is the SMILES notation for N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine?
The canonical SMILES for N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine is CC/C=C/c1c(NC2CCCCO2)cc(C(F)(F)F)c(C)c1Cl.
What is the InChIKey of N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine?
The InChIKey is CDGAMZMMSTYDEZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H21ClF3NO/c1-3-4-7-12-14(22-15-8-5-6-9-23-15)10-13(17(19,20)21)11(2)16(12)18/h4,7,10,15,22H,3,5-6,8-9H2,1-2H3/b7-4+.
What are the key properties of N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine?
N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine has a molecular weight of 347.81 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine is sourced from PubChem (CID 178007200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).