ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate

C17H22Cl2F3NO2 — CID 102330962

IUPACethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(Cc1ccc(N(CCCl)CCCl)cc1)C(F)(F)F
InChIInChI=1S/C17H22Cl2F3NO2/c1-2-25-16(24)12-14(17(20,21)22)11-13-3-5-15(6-4-13)23(9-7-18)10-8-19/h3-6,14H,2,7-12H2,1H3
InChIKeyFKRKKAIWLQKCAT-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.64
Rot. Bonds10

About ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate

ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate (PubChem CID 102330962) has the molecular formula C17H22Cl2F3NO2 and a molecular weight of 400.27 g/mol. Its IUPAC name is ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
PubChem CID102330962
Molecular FormulaC17H22Cl2F3NO2
Molecular Weight400.27 g/mol
Exact Mass399.10
IUPAC Nameethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(Cc1ccc(N(CCCl)CCCl)cc1)C(F)(F)F
InChIInChI=1S/C17H22Cl2F3NO2/c1-2-25-16(24)12-14(17(20,21)22)11-13-3-5-15(6-4-13)23(9-7-18)10-8-19/h3-6,14H,2,7-12H2,1H3
InChIKeyFKRKKAIWLQKCAT-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 3052146
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate
CID 10255521
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
CID 145293731
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate
CID 21117006
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 24832845
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate (CID 102330962) is ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate is CCOC(=O)CC(Cc1ccc(N(CCCl)CCCl)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate?
The InChIKey is FKRKKAIWLQKCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2F3NO2/c1-2-25-16(24)12-14(17(20,21)22)11-13-3-5-15(6-4-13)23(9-7-18)10-8-19/h3-6,14H,2,7-12H2,1H3.
What are the key properties of ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate?
ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate has a molecular weight of 400.27 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 102330962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).