3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde

C17H16F2O2 — CID 172651383

IUPAC3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde
SMILESCCCOc1cc(C=O)cc(-c2ccc(C(F)F)cc2)c1
InChIInChI=1S/C17H16F2O2/c1-2-7-21-16-9-12(11-20)8-15(10-16)13-3-5-14(6-4-13)17(18)19/h3-6,8-11,17H,2,7H2,1H3
InChIKeyFVFCMTIAPDZLNX-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.89
Rot. Bonds6

About 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde

3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde (PubChem CID 172651383) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde.

Molecular Properties

Compound Name3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde
PubChem CID172651383
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde
SMILESCCCOc1cc(C=O)cc(-c2ccc(C(F)F)cc2)c1
InChIInChI=1S/C17H16F2O2/c1-2-7-21-16-9-12(11-20)8-15(10-16)13-3-5-14(6-4-13)17(18)19/h3-6,8-11,17H,2,7H2,1H3
InChIKeyFVFCMTIAPDZLNX-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(difluoromethyl)phenyl]benzaldehyde
CID 146027072
3,5-didodecoxybenzaldehyde
CID 23127431
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
2-[4-(difluoromethyl)phenyl]-5-ethoxybenzaldehyde
CID 172651355
1-pentan-3-yl-4-(4-propoxyphenyl)benzene
CID 126760661
2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium
CID 3092821
3,5-bis(4-undec-10-enoxyphenyl)benzaldehyde
CID 102474145
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-methoxy-5-(4-propan-2-ylphenoxy)-4-propoxybenzaldehyde
CID 7139023
3-(furan-3-yl)-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 172652381
4-methyl-3-(4-propoxyphenoxy)benzaldehyde
CID 105405469
3-(2-hydroxyethoxy)-5-methylbenzaldehyde
CID 170132633

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde?
The IUPAC name of 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde (CID 172651383) is 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde.
What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde?
The canonical SMILES for 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde is CCCOc1cc(C=O)cc(-c2ccc(C(F)F)cc2)c1.
What is the InChIKey of 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde?
The InChIKey is FVFCMTIAPDZLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-2-7-21-16-9-12(11-20)8-15(10-16)13-3-5-14(6-4-13)17(18)19/h3-6,8-11,17H,2,7H2,1H3.
What are the key properties of 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde?
3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde has a molecular weight of 290.31 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde is sourced from PubChem (CID 172651383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).