2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol

C19H21ClFNO — CID 11515504

IUPAC2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol
SMILESOCC(CC1CC1)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFNO/c20-18-11-16(8-9-19(18)21)22(12-15-4-2-1-3-5-15)17(13-23)10-14-6-7-14/h1-5,8-9,11,14,17,23H,6-7,10,12-13H2
InChIKeyNLAOSLLZNBLPAW-UHFFFAOYSA-N
MW333.83 g/mol
LogP4.65
Rot. Bonds7

About 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol

2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol (PubChem CID 11515504) has the molecular formula C19H21ClFNO and a molecular weight of 333.83 g/mol. Its IUPAC name is 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol.

Molecular Properties

Compound Name2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol
PubChem CID11515504
Molecular FormulaC19H21ClFNO
Molecular Weight333.83 g/mol
Exact Mass333.13
IUPAC Name2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol
SMILESOCC(CC1CC1)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFNO/c20-18-11-16(8-9-19(18)21)22(12-15-4-2-1-3-5-15)17(13-23)10-14-6-7-14/h1-5,8-9,11,14,17,23H,6-7,10,12-13H2
InChIKeyNLAOSLLZNBLPAW-UHFFFAOYSA-N
XLogP4.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol?
The IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol (CID 11515504) is 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol.
What is the SMILES notation for 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol?
The canonical SMILES for 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol is OCC(CC1CC1)N(Cc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol?
The InChIKey is NLAOSLLZNBLPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO/c20-18-11-16(8-9-19(18)21)22(12-15-4-2-1-3-5-15)17(13-23)10-14-6-7-14/h1-5,8-9,11,14,17,23H,6-7,10,12-13H2.
What are the key properties of 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol?
2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol has a molecular weight of 333.83 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-cyclopropylpropan-1-ol is sourced from PubChem (CID 11515504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).