4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid

C11H10Cl2F3NO2 — CID 11209267

IUPAC4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N(CCCl)CCCl)c(F)c1F
InChIInChI=1S/C11H10Cl2F3NO2/c12-1-3-17(4-2-13)10-7(14)5-6(11(18)19)8(15)9(10)16/h5H,1-4H2,(H,18,19)
InChIKeyILTNEXXPRBBMNM-UHFFFAOYSA-N
MW316.11 g/mol
LogP3.09
Rot. Bonds6

About 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid

4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid (PubChem CID 11209267) has the molecular formula C11H10Cl2F3NO2 and a molecular weight of 316.11 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid
PubChem CID11209267
Molecular FormulaC11H10Cl2F3NO2
Molecular Weight316.11 g/mol
Exact Mass315.00
IUPAC Name4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N(CCCl)CCCl)c(F)c1F
InChIInChI=1S/C11H10Cl2F3NO2/c12-1-3-17(4-2-13)10-7(14)5-6(11(18)19)8(15)9(10)16/h5H,1-4H2,(H,18,19)
InChIKeyILTNEXXPRBBMNM-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid (CID 11209267) is 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid is O=C(O)c1cc(F)c(N(CCCl)CCCl)c(F)c1F.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid?
The InChIKey is ILTNEXXPRBBMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F3NO2/c12-1-3-17(4-2-13)10-7(14)5-6(11(18)19)8(15)9(10)16/h5H,1-4H2,(H,18,19).
What are the key properties of 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid?
4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid has a molecular weight of 316.11 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoic acid is sourced from PubChem (CID 11209267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).