4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide

C17H13Cl3F4N2O — CID 88980242

IUPAC4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide
SMILESCC(F)(c1cc(Cl)c(NC(=O)c2ccc(CN)c(Cl)c2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H13Cl3F4N2O/c1-16(21,17(22,23)24)10-5-12(19)14(13(20)6-10)26-15(27)8-2-3-9(7-25)11(18)4-8/h2-6H,7,25H2,1H3,(H,26,27)
InChIKeyWMVGWTMHDRQPPC-UHFFFAOYSA-N
MW443.66 g/mol
LogP6.10
Rot. Bonds4

About 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide

4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide (PubChem CID 88980242) has the molecular formula C17H13Cl3F4N2O and a molecular weight of 443.66 g/mol. Its IUPAC name is 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide
PubChem CID88980242
Molecular FormulaC17H13Cl3F4N2O
Molecular Weight443.66 g/mol
Exact Mass442.00
IUPAC Name4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide
SMILESCC(F)(c1cc(Cl)c(NC(=O)c2ccc(CN)c(Cl)c2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H13Cl3F4N2O/c1-16(21,17(22,23)24)10-5-12(19)14(13(20)6-10)26-15(27)8-2-3-9(7-25)11(18)4-8/h2-6H,7,25H2,1H3,(H,26,27)
InChIKeyWMVGWTMHDRQPPC-UHFFFAOYSA-N
XLogP6.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide (CID 88980242) is 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide is CC(F)(c1cc(Cl)c(NC(=O)c2ccc(CN)c(Cl)c2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide?
The InChIKey is WMVGWTMHDRQPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3F4N2O/c1-16(21,17(22,23)24)10-5-12(19)14(13(20)6-10)26-15(27)8-2-3-9(7-25)11(18)4-8/h2-6H,7,25H2,1H3,(H,26,27).
What are the key properties of 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide?
4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide has a molecular weight of 443.66 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide is sourced from PubChem (CID 88980242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).