3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline

C14H16ClF2N3O — CID 103817789

IUPAC3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C14H16ClF2N3O/c1-2-5-20-9-10(8-19-20)7-18-11-3-4-13(12(15)6-11)21-14(16)17/h3-4,6,8-9,14,18H,2,5,7H2,1H3
InChIKeyNEUBLRLHLXOYMR-UHFFFAOYSA-N
MW315.75 g/mol
LogP4.16
Rot. Bonds7

About 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline

3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 103817789) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID103817789
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C14H16ClF2N3O/c1-2-5-20-9-10(8-19-20)7-18-11-3-4-13(12(15)6-11)21-14(16)17/h3-4,6,8-9,14,18H,2,5,7H2,1H3
InChIKeyNEUBLRLHLXOYMR-UHFFFAOYSA-N
XLogP4.16
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 103817789) is 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is NEUBLRLHLXOYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-2-5-20-9-10(8-19-20)7-18-11-3-4-13(12(15)6-11)21-14(16)17/h3-4,6,8-9,14,18H,2,5,7H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 315.75 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103817789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).