2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide

C16H21ClF3N3O2 — CID 20792227

IUPAC2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide
SMILESC=C(C)NOCCNC(=O)Cc1c(Cl)ccc(NCC(C)(F)F)c1F
InChIInChI=1S/C16H21ClF3N3O2/c1-10(2)23-25-7-6-21-14(24)8-11-12(17)4-5-13(15(11)18)22-9-16(3,19)20/h4-5,22-23H,1,6-9H2,2-3H3,(H,21,24)
InChIKeyDHXZSRCIBAQPRW-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.26
Rot. Bonds10

About 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide

2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide (PubChem CID 20792227) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide
PubChem CID20792227
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Name2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide
SMILESC=C(C)NOCCNC(=O)Cc1c(Cl)ccc(NCC(C)(F)F)c1F
InChIInChI=1S/C16H21ClF3N3O2/c1-10(2)23-25-7-6-21-14(24)8-11-12(17)4-5-13(15(11)18)22-9-16(3,19)20/h4-5,22-23H,1,6-9H2,2-3H3,(H,21,24)
InChIKeyDHXZSRCIBAQPRW-UHFFFAOYSA-N
XLogP3.26
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide?
The IUPAC name of 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide (CID 20792227) is 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide?
The canonical SMILES for 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide is C=C(C)NOCCNC(=O)Cc1c(Cl)ccc(NCC(C)(F)F)c1F.
What is the InChIKey of 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide?
The InChIKey is DHXZSRCIBAQPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O2/c1-10(2)23-25-7-6-21-14(24)8-11-12(17)4-5-13(15(11)18)22-9-16(3,19)20/h4-5,22-23H,1,6-9H2,2-3H3,(H,21,24).
What are the key properties of 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide?
2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide has a molecular weight of 379.81 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]-N-[2-(prop-1-en-2-ylamino)oxyethyl]acetamide is sourced from PubChem (CID 20792227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).