3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid

C15H18Cl2F3NO2 — CID 102330963

IUPAC3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Cc1ccc(N(CCCl)CCCl)cc1)C(F)(F)F
InChIInChI=1S/C15H18Cl2F3NO2/c16-5-7-21(8-6-17)13-3-1-11(2-4-13)9-12(10-14(22)23)15(18,19)20/h1-4,12H,5-10H2,(H,22,23)
InChIKeyCMYPNTNMIIKNSV-UHFFFAOYSA-N
MW372.21 g/mol
LogP4.17
Rot. Bonds9

About 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid

3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid (PubChem CID 102330963) has the molecular formula C15H18Cl2F3NO2 and a molecular weight of 372.21 g/mol. Its IUPAC name is 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
PubChem CID102330963
Molecular FormulaC15H18Cl2F3NO2
Molecular Weight372.21 g/mol
Exact Mass371.07
IUPAC Name3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Cc1ccc(N(CCCl)CCCl)cc1)C(F)(F)F
InChIInChI=1S/C15H18Cl2F3NO2/c16-5-7-21(8-6-17)13-3-1-11(2-4-13)9-12(10-14(22)23)15(18,19)20/h1-4,12H,5-10H2,(H,22,23)
InChIKeyCMYPNTNMIIKNSV-UHFFFAOYSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
CID 102330962
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
3-[(3-chloro-4-fluorophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 82534840
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
CID 145293731
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid
CID 11027877
2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 3042777
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid (CID 102330963) is 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid is O=C(O)CC(Cc1ccc(N(CCCl)CCCl)cc1)C(F)(F)F.
What is the InChIKey of 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is CMYPNTNMIIKNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2F3NO2/c16-5-7-21(8-6-17)13-3-1-11(2-4-13)9-12(10-14(22)23)15(18,19)20/h1-4,12H,5-10H2,(H,22,23).
What are the key properties of 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid?
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 372.21 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 102330963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).